Ga4BiAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079228 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Ga4BiAs3

MP-ID

mp-1079228

Elements

Sites

Density

5.6451

g/cm³

Volume

209.63

Å³

Cell a

5.9404

Cell b

5.9404

Cell c

5.9404

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
14.91	5.9404	10.5	(1,0,0)
21.15	4.2005	14.2	(1,1,0)
25.98	3.4297	100.0	(1,1,1)
30.09	2.9702	4.0	(2,0,0)
33.74	2.6566	12.1	(2,1,0)
37.07	2.4252	7.7	(2,1,1)
43.07	2.1003	73.9	(2,2,0)
45.83	1.9801	5.1	(3,0,0)
48.46	1.8785	3.3	(3,1,0)
50.99	1.7911	46.8	(3,1,1)
53.43	1.7148	1.2	(2,2,2)
58.10	1.5876	4.7	(3,2,1)
62.54	1.4851	11.9	(4,0,0)
64.70	1.4408	4.2	(4,1,0)
66.82	1.4002	2.7	(4,1,1)
68.90	1.3628	18.6	(3,3,1)
70.95	1.3283	1.8	(4,2,0)
72.98	1.2963	2.9	(4,2,1)
78.95	1.2126	24.0	(4,2,2)
80.91	1.1881	1.7	(4,3,0)
82.86	1.1650	2.9	(4,3,1)
84.81	1.1432	14.3	(3,3,3)
88.67	1.1031	2.6	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.27650

eV/atom

Energy/atom

-18.82600

eV/atom

Energy above Hull

0.0599

eV/atom

Uncorrected Energy

-3.9519

eV/atom

Volume/atom

26.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

2.1871

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1721

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.431

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadohxk aaadvvaq aaadxpec aaaeqclz aaafbbdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079228

Reference Citation

The crystal structure and related material properties of Ga4BiAs3 were obtained from the Materials Project database (MP-ID: mp-1079228, 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_Ga4BiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94039500
_cell_length_b   5.94039500
_cell_length_c   5.94039500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga4BiAs3
_chemical_formula_sum   'Ga4 Bi1 As3'
_cell_volume   209.62639785
_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  0.26072100  0.26072100  0.26072100  1.0
  Ga  Ga1  1  0.26072100  0.73927900  0.73927900  1.0
  Ga  Ga2  1  0.73927900  0.26072100  0.73927900  1.0
  Ga  Ga3  1  0.73927900  0.73927900  0.26072100  1.0
  Bi  Bi4  1  0.00000000  0.00000000  0.00000000  1.0
  As  As5  1  0.50000000  0.50000000  0.00000000  1.0
  As  As6  1  0.50000000  0.00000000  0.50000000  1.0
  As  As7  1  0.00000000  0.50000000  0.50000000  1.0

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