CaEr5(Si3Ru)8

High-Entropy Materials HEA

MP-ID: mp-3297202 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

CaEr5(Si3Ru)8

MP-ID

mp-3297202

Elements

Sites

Density

6.5019

g/cm³

Volume

602.47

Å³

Cell a

10.0634

Cell b

10.0634

Cell c

8.0871

α Angle

89.95

β Angle

90.05

γ Angle

132.64

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Yes

Packing Fraction

0.5240

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
9.60	9.2160	2.8	(1,-1,0)
10.94	8.0871	8.5	(0,0,1)
11.95	7.4029	14.0	(1,0,0)
14.57	6.0812	4.5	(1,-1,-1)
14.58	6.0759	4.5	(1,-1,1)
16.23	5.4615	27.5	(1,0,-1)
16.24	5.4596	27.8	(1,0,1)
18.14	4.8915	5.3	(2,-1,0)
19.26	4.6080	100.0	(2,-2,0)
21.22	4.1867	12.5	(2,-1,-1)
21.23	4.1841	12.8	(2,-1,1)
21.98	4.0435	8.4	(0,0,2)
21.99	4.0418	8.5	(1,1,0)
22.20	4.0052	1.5	(2,-2,-1)
22.21	4.0022	1.5	(2,-2,1)
24.03	3.7040	21.2	(1,-1,-2)
24.04	3.7016	20.8	(1,-1,2)
24.04	3.7015	42.1	(2,0,0)
24.62	3.6154	10.1	(1,1,1)
25.09	3.5492	1.9	(1,0,-2)
25.10	3.5482	19.4	(1,0,2)
26.48	3.3661	9.1	(2,0,-1)
26.49	3.3652	10.5	(2,0,1)
26.58	3.3541	1.9	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.64029

eV/atom

Energy/atom

-16.18324

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1832

eV/atom

Volume/atom

15.85

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Si · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.632

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1548

J/mol·K

Ω Parameter

2.4036

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3088

smaller = more stable mixing

VEC

5.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7075

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297202

Reference Citation

The crystal structure and related material properties of CaEr5(Si3Ru)8 were obtained from the Materials Project database (MP-ID: mp-3297202, 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…

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Raw CIF Data

# generated using pymatgen
data_CaEr5(Si3Ru)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06335068
_cell_length_b   10.06335008
_cell_length_c   8.08705547
_cell_angle_alpha   89.95388120
_cell_angle_beta   90.04612172
_cell_angle_gamma   132.63918974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaEr5(Si3Ru)8
_chemical_formula_sum   'Ca1 Er5 Si24 Ru8'
_cell_volume   602.47245997
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.49767982  0.99767982  0.25000000  1.0
  Er  Er1  1  0.00171146  0.50171146  0.75000000  1.0
  Er  Er2  1  0.50299143  0.00299143  0.75000000  1.0
  Er  Er3  1  0.99697513  0.49697513  0.25000000  1.0
  Er  Er4  1  0.49970762  0.49964624  0.49966730  1.0
  Er  Er5  1  0.99964624  0.99970762  0.00033270  1.0
  Si  Si6  1  0.38968406  0.15546257  0.00327893  1.0
  Si  Si7  1  0.65546257  0.88968406  0.49672107  1.0
  Si  Si8  1  0.10996637  0.34350508  0.50481333  1.0
  Si  Si9  1  0.84350508  0.60996637  0.99518667  1.0
  Si  Si10  1  0.61063280  0.84537401  0.99285425  1.0
  Si  Si11  1  0.34537401  0.11063280  0.50714575  1.0
  Si  Si12  1  0.88970030  0.65663173  0.49426999  1.0
  Si  Si13  1  0.15663173  0.38970030  0.00573001  1.0
  Si  Si14  1  0.61518337  0.38061497  0.22756292  1.0
  Si  Si15  1  0.88061497  0.11518337  0.27243708  1.0
  Si  Si16  1  0.88761547  0.12117611  0.72646027  1.0
  Si  Si17  1  0.62117611  0.38761547  0.77353973  1.0
  Si  Si18  1  0.38795455  0.62153743  0.77301350  1.0
  Si  Si19  1  0.12153743  0.88795455  0.72698650  1.0
  Si  Si20  1  0.70530837  0.29385232  0.00068142  1.0
  Si  Si21  1  0.79385232  0.20530837  0.49931858  1.0
  Si  Si22  1  0.29453490  0.70556338  0.99991887  1.0
  Si  Si23  1  0.20556338  0.79453490  0.50008113  1.0
  Si  Si24  1  0.16539294  0.16645414  0.33383923  1.0
  Si  Si25  1  0.66645414  0.66539294  0.16616077  1.0
  Si  Si26  1  0.33440293  0.33223851  0.83421136  1.0
  Si  Si27  1  0.83223851  0.83440293  0.66578864  1.0
  Si  Si28  1  0.37645689  0.61099171  0.22779782  1.0
  Si  Si29  1  0.11099171  0.87645689  0.27220218  1.0
  Ru  Ru30  1  0.62671074  0.62758804  0.87274550  1.0
  Ru  Ru31  1  0.12758804  0.12671074  0.62725450  1.0
  Ru  Ru32  1  0.87266854  0.87279275  0.37214081  1.0
  Ru  Ru33  1  0.37279275  0.37266854  0.12785919  1.0
  Ru  Ru34  1  0.32868400  0.66735600  0.50213922  1.0
  Ru  Ru35  1  0.16735600  0.82868400  0.99786078  1.0
  Ru  Ru36  1  0.67158671  0.33366665  0.50262980  1.0
  Ru  Ru37  1  0.83366665  0.17158671  0.99737020  1.0

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