Er5Si3C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-652550 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Er5Si3C

MP-ID

mp-652550

Elements

Sites

162

Density

7.9998

g/cm³

Volume

3,484.35

Å³

Cell a

14.6055

Cell b

14.6055

Cell c

18.8608

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.07	4.2162	16.1	(3,0,-3,0)
24.38	3.6514	31.5	(4,-2,-2,0)
25.44	3.5017	47.3	(3,0,-3,3)
28.39	3.1435	5.4	(0,0,0,6)
29.15	3.0635	1.3	(4,-1,-3,3)
29.28	3.0507	1.2	(1,0,-1,6)
30.97	2.8873	53.3	(2,-1,-1,6)
32.44	2.7602	53.2	(5,-1,-4,0)
35.52	2.5273	100.0	(5,-1,-4,3)
35.63	2.5201	88.0	(3,0,-3,6)
36.93	2.4343	35.6	(6,-3,-3,0)
40.46	2.2294	1.0	(4,0,-4,6)
42.90	2.1081	2.4	(6,0,-6,0)
45.37	1.9988	2.9	(6,0,-6,3)
47.23	1.9246	5.5	(6,-3,-3,6)
48.51	1.8766	7.4	(3,0,-3,9)
49.96	1.8257	5.9	(8,-4,-4,0)
50.75	1.7991	1.1	(4,-1,-3,9)
51.49	1.7747	1.1	(7,0,-7,2)
52.25	1.7509	29.6	(6,0,-6,6)
53.85	1.7026	13.0	(7,-2,-5,6)
54.79	1.6754	6.4	(8,-1,-7,0)
55.02	1.6691	25.0	(5,-1,-4,9)
56.88	1.6189	13.7	(8,-1,-7,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.58618

eV/atom

Energy/atom

-5.95791

eV/atom

Energy above Hull

0.0798

eV/atom

Uncorrected Energy

-5.9579

eV/atom

Volume/atom

21.51

Å³

c/a Ratio

1.2913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

10.4536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4497

smaller = more stable mixing

VEC

8.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

Interstitial Alloy

Matrix Element

Er · 0.556

Related Tasks

Related computation task IDs (1)

aaabldic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-652550

Reference Citation

The crystal structure and related material properties of Er5Si3C were obtained from the Materials Project database (MP-ID: mp-652550, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.60548776
_cell_length_b   14.60548793
_cell_length_c   18.86077235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999962
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Si3C
_chemical_formula_sum   'Er90 Si54 C18'
_cell_volume   3484.35376059
_cell_formula_units_Z   18
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.15633256  0.07816628  0.75942296  1.0
  Er  Er1  1  0.82295924  0.41147962  0.40697326  1.0
  Er  Er2  1  0.49503063  0.74751532  0.09331714  1.0
  Er  Er3  1  0.85104750  0.92552375  0.91764530  1.0
  Er  Er4  1  0.24685605  0.49371211  0.41880494  1.0
  Er  Er5  1  0.33280907  0.32624965  0.16711323  1.0
  Er  Er6  1  0.57921507  0.42078493  0.74793707  1.0
  Er  Er7  1  0.25949786  0.51899572  0.75682081  1.0
  Er  Er8  1  0.66495543  0.66495543  0.00000000  1.0
  Er  Er9  1  0.32624965  0.99344058  0.83288677  1.0
  Er  Er10  1  0.92183372  0.07816628  0.75942296  1.0
  Er  Er11  1  0.99344058  0.66719093  0.16711323  1.0
  Er  Er12  1  0.74050214  0.48100428  0.24317919  1.0
  Er  Er13  1  0.66140378  0.00000000  0.50000000  1.0
  Er  Er14  1  0.00000000  0.33504457  0.00000000  1.0
  Er  Er15  1  1.00000000  0.66140378  0.50000000  1.0
  Er  Er16  1  0.41147962  0.58852038  0.59302674  1.0
  Er  Er17  1  0.07447625  0.92552375  0.91764530  1.0
  Er  Er18  1  0.74751532  0.49503063  0.90668286  1.0
  Er  Er19  1  0.07816628  0.15633256  0.24057704  1.0
  Er  Er20  1  0.84205711  0.92102856  0.57352397  1.0
  Er  Er21  1  0.92183372  0.84366744  0.75942296  1.0
  Er  Er22  1  0.66495543  0.00000000  0.00000000  1.0
  Er  Er23  1  0.58852038  0.17704076  0.40697326  1.0
  Er  Er24  1  0.25949786  0.74050214  0.75682081  1.0
  Er  Er25  1  0.07897144  0.92102856  0.57352397  1.0
  Er  Er26  1  0.58852038  0.41147962  0.40697326  1.0
  Er  Er27  1  0.92552375  0.07447625  0.08235470  1.0
  Er  Er28  1  0.25248468  0.74751532  0.09331714  1.0
  Er  Er29  1  0.32276809  0.32349806  0.33246908  1.0
  Er  Er30  1  0.49371211  0.24685605  0.58119506  1.0
  Er  Er31  1  0.33504457  0.33504457  0.00000000  1.0
  Er  Er32  1  1.00000000  0.66495543  0.00000000  1.0
  Er  Er33  1  0.66140378  0.66140378  0.50000000  1.0
  Er  Er34  1  0.32624965  0.33280907  0.83288677  1.0
  Er  Er35  1  0.67723191  0.67650194  0.66753092  1.0
  Er  Er36  1  0.07816628  0.92183372  0.24057704  1.0
  Er  Er37  1  0.41132482  0.58867518  0.92081368  1.0
  Er  Er38  1  0.33859622  0.33859622  0.50000000  1.0
  Er  Er39  1  0.48100428  0.74050214  0.75682081  1.0
  Er  Er40  1  0.07897144  0.15794289  0.57352397  1.0
  Er  Er41  1  0.99344058  0.32624965  0.16711323  1.0
  Er  Er42  1  0.84366744  0.92183372  0.24057704  1.0
  Er  Er43  1  0.75314395  0.24685605  0.58119506  1.0
  Er  Er44  1  0.24685605  0.75314395  0.41880494  1.0
  Er  Er45  1  0.25248468  0.50496937  0.09331714  1.0
  Er  Er46  1  0.92552375  0.85104750  0.08235470  1.0
  Er  Er47  1  0.00072997  0.32349806  0.33246908  1.0
  Er  Er48  1  0.99927003  0.32276809  0.66753092  1.0
  Er  Er49  1  0.15794289  0.07897144  0.42647603  1.0
  Er  Er50  1  0.17735037  0.58867518  0.92081368  1.0
  Er  Er51  1  0.00655942  0.33280907  0.83288677  1.0
  Er  Er52  1  0.67650194  0.67723191  0.33246908  1.0
  Er  Er53  1  0.66719093  0.67375035  0.83288677  1.0
  Er  Er54  1  0.50628789  0.75314395  0.41880494  1.0
  Er  Er55  1  0.67723191  0.00072997  0.66753092  1.0
  Er  Er56  1  0.51899572  0.25949786  0.24317919  1.0
  Er  Er57  1  0.32349806  0.32276809  0.66753092  1.0
  Er  Er58  1  0.17704076  0.58852038  0.59302674  1.0
  Er  Er59  1  0.92102856  0.07897144  0.42647603  1.0
  Er  Er60  1  0.75314395  0.50628789  0.58119506  1.0
  Er  Er61  1  0.00072997  0.67723191  0.33246908  1.0
  Er  Er62  1  0.14895250  0.07447625  0.08235470  1.0
  Er  Er63  1  0.33504457  0.00000000  0.00000000  1.0
  Er  Er64  1  0.58867518  0.17735037  0.07918632  1.0
  Er  Er65  1  0.00000000  0.33859622  0.50000000  1.0
  Er  Er66  1  0.42078493  0.84156987  0.25206293  1.0
  Er  Er67  1  0.32276809  0.99927003  0.33246908  1.0
  Er  Er68  1  0.84156987  0.42078493  0.74793707  1.0
  Er  Er69  1  0.50496937  0.25248468  0.90668286  1.0
  Er  Er70  1  0.67375035  0.66719093  0.16711323  1.0
  Er  Er71  1  0.33859622  0.00000000  0.50000000  1.0
  Er  Er72  1  0.41132482  0.82264963  0.92081368  1.0
  Er  Er73  1  0.07447625  0.14895250  0.91764530  1.0
  Er  Er74  1  0.67650194  0.99927003  0.33246908  1.0
  Er  Er75  1  0.82264963  0.41132482  0.07918632  1.0
  Er  Er76  1  0.99927003  0.67650194  0.66753092  1.0
  Er  Er77  1  0.41147962  0.82295924  0.59302674  1.0
  Er  Er78  1  0.58867518  0.41132482  0.07918632  1.0
  Er  Er79  1  0.74050214  0.25949786  0.24317919  1.0
  Er  Er80  1  0.00655942  0.67375035  0.83288677  1.0
  Er  Er81  1  0.74751532  0.25248468  0.90668286  1.0
  Er  Er82  1  0.92102856  0.84205711  0.42647603  1.0
  Er  Er83  1  0.57921507  0.15843013  0.74793707  1.0
  Er  Er84  1  0.33280907  0.00655942  0.16711323  1.0
  Er  Er85  1  0.32349806  0.00072997  0.66753092  1.0
  Er  Er86  1  0.15843013  0.57921507  0.25206293  1.0
  Er  Er87  1  0.42078493  0.57921507  0.25206293  1.0
  Er  Er88  1  0.67375035  0.00655942  0.16711323  1.0
  Er  Er89  1  0.66719093  0.99344058  0.83288677  1.0
  Si  Si90  1  0.20029696  0.40059392  0.58032314  1.0
  Si  Si91  1  0.86691567  0.13308433  0.24808775  1.0
  Si  Si92  1  0.73383134  0.86691567  0.75191225  1.0
  Si  Si93  1  0.46481550  0.92963099  0.41249480  1.0
  Si  Si94  1  0.46481550  0.53518450  0.41249480  1.0
  Si  Si95  1  0.80012290  0.19987710  0.75221512  1.0
  Si  Si96  1  0.06766663  0.53383331  0.74957899  1.0
  Si  Si97  1  0.53383331  0.06766663  0.25042101  1.0
  Si  Si98  1  0.13308433  0.26616866  0.75191225  1.0
  Si  Si99  1  0.40059392  0.20029696  0.41967686  1.0
  Si  Si100  1  0.79988236  0.59976472  0.07908450  1.0
  Si  Si101  1  0.93163154  0.46581577  0.91407228  1.0
  Si  Si102  1  0.20011764  0.40023528  0.92091550  1.0
  Si  Si103  1  0.13115599  0.86884401  0.41955768  1.0
  Si  Si104  1  0.73187844  0.86593922  0.08928041  1.0
  Si  Si105  1  0.26812156  0.13406078  0.91071959  1.0
  Si  Si106  1  0.86691567  0.73383134  0.24808775  1.0
  Si  Si107  1  0.53383331  0.46616669  0.25042101  1.0
  Si  Si108  1  0.26231199  0.13115599  0.58044232  1.0
  Si  Si109  1  0.13115599  0.26231199  0.41955768  1.0
  Si  Si110  1  0.86593922  0.73187844  0.91071959  1.0
  Si  Si111  1  0.06836846  0.53418423  0.08592772  1.0
  Si  Si112  1  0.79970304  0.20029696  0.41967686  1.0
  Si  Si113  1  0.26616866  0.13308433  0.24808775  1.0
  Si  Si114  1  0.80012290  0.60024579  0.75221512  1.0
  Si  Si115  1  0.19987710  0.39975421  0.24778488  1.0
  Si  Si116  1  0.46616669  0.53383331  0.74957899  1.0
  Si  Si117  1  0.92963099  0.46481550  0.58750520  1.0
  Si  Si118  1  0.13308433  0.86691567  0.75191225  1.0
  Si  Si119  1  0.53418423  0.06836846  0.91407228  1.0
  Si  Si120  1  0.13406078  0.26812156  0.08928041  1.0
  Si  Si121  1  0.07036901  0.53518450  0.41249480  1.0
  Si  Si122  1  0.46616669  0.93233337  0.74957899  1.0
  Si  Si123  1  0.79970304  0.59940608  0.41967686  1.0
  Si  Si124  1  0.20029696  0.79970304  0.58032314  1.0
  Si  Si125  1  0.20011764  0.79988236  0.92091550  1.0
  Si  Si126  1  0.53518450  0.46481550  0.58750520  1.0
  Si  Si127  1  0.86884401  0.73768801  0.58044232  1.0
  Si  Si128  1  0.93233337  0.46616669  0.25042101  1.0
  Si  Si129  1  0.53518450  0.07036901  0.58750520  1.0
  Si  Si130  1  0.40023528  0.20011764  0.07908450  1.0
  Si  Si131  1  0.73768801  0.86884401  0.41955768  1.0
  Si  Si132  1  0.60024579  0.80012290  0.24778488  1.0
  Si  Si133  1  0.13406078  0.86593922  0.08928041  1.0
  Si  Si134  1  0.59976472  0.79988236  0.92091550  1.0
  Si  Si135  1  0.39975421  0.19987710  0.75221512  1.0
  Si  Si136  1  0.59940608  0.79970304  0.58032314  1.0
  Si  Si137  1  0.53418423  0.46581577  0.91407228  1.0
  Si  Si138  1  0.86593922  0.13406078  0.91071959  1.0
  Si  Si139  1  0.19987710  0.80012290  0.24778488  1.0
  Si  Si140  1  0.79988236  0.20011764  0.07908450  1.0
  Si  Si141  1  0.86884401  0.13115599  0.58044232  1.0
  Si  Si142  1  0.46581577  0.93163154  0.08592772  1.0
  Si  Si143  1  0.46581577  0.53418423  0.08592772  1.0
  C  C144  1  0.50000000  0.50000000  0.50000000  1.0
  C  C145  1  0.66666700  0.33333300  0.15436315  1.0
  C  C146  1  0.00000000  0.00000000  0.82744989  1.0
  C  C147  1  0.33333300  0.66666700  0.16715378  1.0
  C  C148  1  0.00000000  0.00000000  0.17255011  1.0
  C  C149  1  0.66666700  0.33333300  0.83284622  1.0
  C  C150  1  0.50000000  0.50000000  0.00000000  1.0
  C  C151  1  0.33333300  0.66666700  0.23886861  1.0
  C  C152  1  0.00000000  0.00000000  0.00000000  1.0
  C  C153  1  0.33333300  0.66666700  0.84563685  1.0
  C  C154  1  0.00000000  0.50000000  0.50000000  1.0
  C  C155  1  0.33333300  0.66666700  0.66762460  1.0
  C  C156  1  0.50000000  0.00000000  0.00000000  1.0
  C  C157  1  0.66666700  0.33333300  0.76113139  1.0
  C  C158  1  0.50000000  0.00000000  0.50000000  1.0
  C  C159  1  0.00000000  0.00000000  0.50000000  1.0
  C  C160  1  0.00000000  0.50000000  0.00000000  1.0
  C  C161  1  0.66666700  0.33333300  0.33237540  1.0

Get direct link