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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 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)

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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

1.2914

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

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

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