Basic Information
Formula
Ga2BiAs
MP-ID
mp-1018076
Elements
3
Sites
4
Density
6.1858
g/cm³
Volume
113.64
ų
Cell a
4.3001
Å
Cell b
4.3001
Å
Cell c
6.1459
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.41 | 6.1459 | 9.2 | (0,0,1) |
| 20.66 | 4.3001 | 12.6 | (1,0,0) |
| 25.28 | 3.5233 | 100.0 | (1,0,1) |
| 29.06 | 3.0729 | 3.5 | (0,0,2) |
| 29.37 | 3.0407 | 6.2 | (1,1,0) |
| 32.86 | 2.7254 | 11.5 | (1,1,1) |
| 35.92 | 2.5002 | 7.5 | (1,0,2) |
| 41.79 | 2.1614 | 47.2 | (1,1,2) |
| 42.02 | 2.1501 | 24.0 | (2,0,0) |
| 44.21 | 2.0486 | 2.1 | (0,0,3) |
| 44.65 | 2.0295 | 2.6 | (2,0,1) |
| 47.27 | 1.9231 | 3.2 | (2,1,0) |
| 49.27 | 1.8495 | 16.0 | (1,0,3) |
| 49.67 | 1.8353 | 32.5 | (2,1,1) |
| 51.90 | 1.7617 | 3.0 | (2,0,2) |
| 56.45 | 1.6302 | 4.3 | (2,1,2) |
| 60.23 | 1.5365 | 3.6 | (0,0,4) |
| 60.94 | 1.5203 | 8.0 | (2,2,0) |
| 62.64 | 1.4832 | 3.1 | (2,0,3) |
| 64.39 | 1.4469 | 1.8 | (1,0,4) |
| 66.71 | 1.4021 | 13.0 | (2,1,3) |
| 67.05 | 1.3959 | 6.6 | (3,0,1) |
| 68.41 | 1.3713 | 1.8 | (1,1,4) |
| 68.91 | 1.3627 | 1.4 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.16220
eV/atom
Energy/atom
-24.18604
eV/atom
Energy above Hull
0.0644
eV/atom
Uncorrected Energy
-3.7632
eV/atom
Volume/atom
28.41
ų
c/a Ratio
1.4292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
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
1.0404
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.713%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1556
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.654
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018076
Reference Citation
The crystal structure and related material properties of Ga2BiAs were obtained from the Materials Project database (MP-ID: mp-1018076, 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_Ga2BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30014100
_cell_length_b 4.30014100
_cell_length_c 6.14586100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2BiAs
_chemical_formula_sum 'Ga2 Bi1 As1'
_cell_volume 113.64442248
_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 0.00000000 0.72573600 1.0
Ga Ga1 1 0.00000000 0.50000000 0.27426400 1.0
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1.0
As As3 1 0.50000000 0.50000000 0.50000000 1.0
