CrGaP2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018079 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

CrGaP2

MP-ID

mp-1018079

Elements

Sites

Density

3.7425

g/cm³

Volume

81.49

Å³

Cell a

3.8599

Cell b

3.8599

Cell c

5.4698

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
23.04	3.8599	1.3	(1,0,0)
28.30	3.1537	100.0	(1,0,1)
32.75	2.7349	3.7	(0,0,2)
32.81	2.7293	7.2	(1,1,0)
36.80	2.4422	1.2	(1,1,1)
47.04	1.9319	40.6	(1,1,2)
47.09	1.9299	20.3	(2,0,0)
55.76	1.6486	13.4	(1,0,3)
55.85	1.6462	26.6	(2,1,1)
58.54	1.5769	2.6	(2,0,2)
68.63	1.3675	3.1	(0,0,4)
68.79	1.3647	6.1	(2,2,0)
75.90	1.2535	10.2	(2,1,3)
75.98	1.2524	5.1	(3,0,1)
87.41	1.1158	6.4	(2,0,4)
87.52	1.1146	12.8	(3,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.07222

eV/atom

Energy/atom

-11.20229

eV/atom

Energy above Hull

0.3856

eV/atom

Uncorrected Energy

-5.9656

eV/atom

Volume/atom

20.37

Å³

c/a Ratio

1.4171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9919

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036710

μB/Å³

Elastic Properties

K_VRH

79.184

GPa

G_VRH

20.698

GPa

Young's Modulus E

57.117

GPa

Poisson Ratio ν

0.380

Pugh Ratio K/G

3.826

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.766

Lame λ

65.385

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.5232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.136%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2336

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.877

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

P · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7660

Homogeneous Poisson ν

0.3800

Debye Temperature

289.3

Sound Velocity

2,654.8

m/s

Homogeneity

0.3800

Related Tasks

Related computation task IDs (5)

aaacirbz aaadwnxz aaadyjct aaaeslcd aaafbrml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018079

Reference Citation

The crystal structure and related material properties of CrGaP2 were obtained from the Materials Project database (MP-ID: mp-1018079, 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_CrGaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85984700
_cell_length_b   3.85984700
_cell_length_c   5.46983200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaP2
_chemical_formula_sum   'Cr1 Ga1 P2'
_cell_volume   81.49184825
_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
  Ga  Ga1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.00000000  0.50000000  0.75719400  1.0
  P  P3  1  0.50000000  0.00000000  0.24280600  1.0

Get direct link