Cr2GaN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10371 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cr2GaN

MP-ID

mp-10371

Elements

Sites

Density

6.8181

g/cm³

Volume

91.44

Å³

Cell a

2.9401

Cell b

2.9401

Cell c

12.2143

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 15)

2θ	d (Å)	I	hkl
29.25	3.0536	3.1	(0,0,0,4)
35.25	2.5462	20.0	(1,0,-1,0)
36.03	2.4926	1.5	(1,0,-1,1)
38.30	2.3502	1.6	(1,0,-1,2)
41.84	2.1588	100.0	(1,0,-1,3)
44.51	2.0357	15.8	(0,0,0,6)
58.01	1.5900	14.7	(1,0,-1,6)
63.26	1.4701	6.6	(1,1,-2,0)
63.26	1.4701	13.3	(2,-1,-1,0)
64.77	1.4394	1.1	(1,0,-1,7)
74.54	1.2731	1.4	(2,0,-2,0)
78.76	1.2151	8.9	(2,0,-2,3)
78.76	1.2151	4.5	(2,-2,0,3)
80.14	1.1977	12.6	(1,0,-1,9)
80.61	1.1918	14.9	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-0.37860

eV/atom

Energy/atom

-13.05815

eV/atom

Energy above Hull

0.0288

eV/atom

Uncorrected Energy

-7.9686

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

4.1544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043850

μB/Å³

Elastic Properties

K_VRH

162.519

GPa

G_VRH

79.152

GPa

Young's Modulus E

204.291

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.053

Vickers Hardness Est.

8.119

GPa

Ductility

Brittle

Anisotropy

0.254

Lame λ

109.751

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.1888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.712%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5792

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.654

Family

Interstitial Alloy

Matrix Element

Cr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2540

Homogeneous Poisson ν

0.2900

Debye Temperature

502.3

Sound Velocity

3,801.2

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadmvaf aaadsuid aaaeuhxz aaafafrg aaafcbdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10371

Reference Citation

The crystal structure and related material properties of Cr2GaN were obtained from the Materials Project database (MP-ID: mp-10371, 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_Cr2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94012977
_cell_length_b   2.94012977
_cell_length_c   12.21434300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999473
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2GaN
_chemical_formula_sum   'Cr4 Ga2 N2'
_cell_volume   91.43948347
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.41995500  1.0
  Cr  Cr1  1  0.33333300  0.66666700  0.58004500  1.0
  Cr  Cr2  1  0.33333300  0.66666700  0.91995500  1.0
  Cr  Cr3  1  0.66666700  0.33333300  0.08004500  1.0
  Ga  Ga4  1  0.66666700  0.33333300  0.75000000  1.0
  Ga  Ga5  1  0.33333300  0.66666700  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  0.00000000  0.00000000  0.00000000  1.0

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