GaAs2W

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631565 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

GaAs2W

MP-ID

mp-631565

Elements

Sites

Density

9.8446

g/cm³

Volume

68.04

Å³

Cell a

4.5825

Cell b

4.5825

Cell c

4.5825

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 24)

2θ	d (Å)	I	hkl
23.78	3.7416	23.0	(1,0,0)
27.53	3.2403	4.4	(0,1,1)
27.53	3.2403	8.7	(1,1,0)
39.32	2.2913	50.0	(1,0,-1)
39.32	2.2913	100.0	(2,1,1)
46.47	1.9540	1.0	(0,1,2)
46.47	1.9540	9.2	(1,1,-1)
46.47	1.9540	2.0	(1,2,0)
48.67	1.8708	2.9	(2,0,0)
56.83	1.6202	25.4	(2,2,0)
62.47	1.4868	1.7	(2,0,-1)
62.47	1.4868	2.2	(2,-1,0)
62.47	1.4868	1.3	(1,3,1)
64.28	1.4491	2.6	(2,1,-1)
64.28	1.4491	2.6	(3,2,1)
71.29	1.3229	21.4	(1,0,3)
71.29	1.3229	21.4	(3,1,0)
71.29	1.3229	8.6	(1,3,0)
76.36	1.2472	1.7	(3,2,0)
76.36	1.2472	1.2	(3,3,1)
84.59	1.1456	5.5	(2,0,-2)
84.59	1.1456	11.0	(4,2,2)
89.46	1.0954	1.0	(2,1,-2)
89.46	1.0954	2.1	(1,2,-2)

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Energy Properties

Formation Energy/atom

0.62958

eV/atom

Energy/atom

-22.42683

eV/atom

Energy above Hull

0.8914

eV/atom

Uncorrected Energy

-5.6448

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0299

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

K_VRH

140.592

GPa

G_VRH

17.306

GPa

Young's Modulus E

49.872

GPa

Poisson Ratio ν

-1.000

Pugh Ratio K/G

8.124

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

864,570,283.673

Lame λ

129.055

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

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

3.3867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2002

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.942

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

As-rich Multi-Component

Matrix Element

As · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

864,570,283.6730

Homogeneous Poisson ν

-1.0000

Debye Temperature

203.9

Sound Velocity

1,509.1

m/s

Homogeneity

-1.0000

Related Tasks

Related computation task IDs (5)

aaadcepi aaadnuzc aaadwoau aaaetdpo aaafcuhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631565

Reference Citation

The crystal structure and related material properties of GaAs2W were obtained from the Materials Project database (MP-ID: mp-631565, 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_GaAs2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58251015
_cell_length_b   4.58251015
_cell_length_c   4.58251085
_cell_angle_alpha   59.99999490
_cell_angle_beta   60.00000510
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAs2W
_chemical_formula_sum   'Ga1 As2 W1'
_cell_volume   68.04486787
_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
  Ga  Ga0  1  0.50000000  0.50000000  0.50000000  1.0
  As  As1  1  0.00000000  0.00000000  0.00000000  1.0
  As  As2  1  0.75000000  0.75000000  0.75000000  1.0
  W  W3  1  0.25000000  0.25000000  0.25000000  1.0

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