CrCo2As

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008277 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrCo2As

MP-ID

mp-1008277

Elements

Sites

Density

8.3911

g/cm³

Volume

48.44

Å³

Cell a

4.0918

Cell b

4.0918

Cell c

4.0918

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

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 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)

Get direct link

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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9950

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.103110

μB/Å³

Elastic Properties

K_VRH

187.113

GPa

G_VRH

76.573

GPa

Young's Modulus E

202.144

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.444

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.325

Lame λ

136.064

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqhy aaadwkcb aaadydnm aaaetrlz aaafckoo

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

Loading 3D structure…

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

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

Get direct link