CrCo2As
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1008277 · Space group: Fm-3m (#225)
Basic Information
Formula
CrCo2As
MP-ID
mp-1008277
Elements
3
Sites
4
Density
8.3911
g/cm³
Volume
48.44
ų
Cell a
4.0918
Å
Cell b
4.0918
Å
Cell c
4.0918
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.68 | 3.3409 | 2.1 | (1,1,1) |
| 44.27 | 2.0459 | 100.0 | (2,1,1) |
| 52.44 | 1.7447 | 1.3 | (2,2,1) |
| 64.40 | 1.4467 | 15.1 | (2,2,0) |
| 81.49 | 1.1812 | 29.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.02148
eV/atom
Energy/atom
-7.12602
eV/atom
Energy above Hull
0.1626
eV/atom
Uncorrected Energy
-7.1260
eV/atom
Volume/atom
12.11
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.9950
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.103110
μB/ų
Elastic Properties
KVRH
187.113
GPa
GVRH
76.573
GPa
Young's Modulus E
202.144
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.444
Vickers Hardness Est.
5.897
GPa
Ductility
Brittle
Anisotropy
0.325
Lame λ
136.064
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
7.3541
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1849
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.525
Family
Co-based Alloy
Matrix Element
Co · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3250
Homogeneous Poisson ν
0.3200
Debye Temperature
495.2
K
Sound Velocity
3,382.9
m/s
Homogeneity
0.3200
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008277
Reference Citation
The crystal structure and related material properties of CrCo2As were obtained from the Materials Project database (MP-ID: mp-1008277, 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
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Raw CIF Data
# generated using pymatgen
data_CrCo2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09176107
_cell_length_b 4.09176107
_cell_length_c 4.09176107
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2As
_chemical_formula_sum 'Cr1 Co2 As1'
_cell_volume 48.44130121
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.75000000 0.75000000 0.75000000 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
As As3 1 0.50000000 0.50000000 0.50000000 1.0
