CrCo2Sb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018082 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrCo2Sb

MP-ID

mp-1018082

Elements

Sites

Density

8.9232

g/cm³

Volume

54.27

Å³

Cell a

4.2497

Cell b

4.2497

Cell c

4.2497

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 10)

2θ	d (Å)	I	hkl
25.67	3.4698	12.8	(1,1,1)
29.73	3.0050	3.8	(1,1,0)
42.55	2.1248	100.0	(2,1,1)
50.36	1.8121	6.6	(2,2,1)
52.76	1.7349	1.0	(2,2,2)
61.74	1.5025	15.5	(2,2,0)
67.99	1.3788	2.8	(3,2,2)
70.01	1.3439	1.4	(3,2,1)
77.87	1.2268	30.3	(3,3,2)
83.60	1.1566	2.3	(3,3,3)

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Energy Properties

Formation Energy/atom

0.07109

eV/atom

Energy/atom

-16.74094

eV/atom

Energy above Hull

0.1204

eV/atom

Uncorrected Energy

-6.9601

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9945

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.092030

μB/Å³

Elastic Properties

K_VRH

173.777

GPa

G_VRH

82.553

GPa

Young's Modulus E

213.803

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.105

Vickers Hardness Est.

8.069

GPa

Ductility

Brittle

Anisotropy

0.559

Lame λ

118.742

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

1.4485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.362%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1385

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5590

Homogeneous Poisson ν

0.2950

Debye Temperature

423.7

Sound Velocity

3,395.3

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadnqqh aaadwogg aaadyeea aaaetrol aaafxchi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018082

Reference Citation

The crystal structure and related material properties of CrCo2Sb were obtained from the Materials Project database (MP-ID: mp-1018082, 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_CrCo2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24966650
_cell_length_b   4.24966650
_cell_length_c   4.24966650
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2Sb
_chemical_formula_sum   'Cr1 Co2 Sb1'
_cell_volume   54.26871650
_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
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0

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