CrGaTe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631421 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CrGaTe

MP-ID

mp-631421

Elements

Sites

Density

5.4662

g/cm³

Volume

75.74

Å³

Cell a

4.7491

Cell b

4.7491

Cell c

4.7491

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 13)

2θ	d (Å)	I	hkl
22.94	3.8776	39.7	(1,1,1)
26.54	3.3581	22.7	(1,1,0)
37.89	2.3746	100.0	(2,1,1)
44.75	2.0250	20.7	(2,2,1)
46.86	1.9388	6.1	(2,2,2)
54.66	1.6791	16.7	(2,2,0)
60.04	1.5408	8.7	(3,2,2)
61.77	1.5018	7.6	(3,2,1)
68.43	1.3710	32.9	(3,3,2)
73.23	1.2925	6.5	(3,3,1)
80.98	1.1873	10.1	(4,2,2)
85.54	1.1353	6.6	(4,3,2)
87.06	1.1194	3.6	(4,3,3)

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Energy Properties

Formation Energy/atom

0.35637

eV/atom

Energy/atom

-4.91845

eV/atom

Energy above Hull

0.7427

eV/atom

Uncorrected Energy

-4.7778

eV/atom

Volume/atom

25.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6752

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061730

μB/Å³

Elastic Properties

K_VRH

36.504

GPa

G_VRH

-14.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.720

Pugh Ratio K/G

-2.607

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

2.536

Lame λ

45.838

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.6872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1826

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.632

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.355

Family

Cr-rich Multi-Component

Matrix Element

Cr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5360

Homogeneous Poisson ν

0.7200

Homogeneity

0.7200

Related Tasks

Related computation task IDs (5)

aaadnpiw aaadwpto aaadyjdv aaaettib aaafismr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631421

Reference Citation

The crystal structure and related material properties of CrGaTe were obtained from the Materials Project database (MP-ID: mp-631421, 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_CrGaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74909602
_cell_length_b   4.74909602
_cell_length_c   4.74909602
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaTe
_chemical_formula_sum   'Cr1 Ga1 Te1'
_cell_volume   75.73870123
_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  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga1  1  0.75000000  0.75000000  0.75000000  1.0
  Te  Te2  1  0.00000000  0.00000000  0.00000000  1.0

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