Basic Information
Formula
Ba3BiAs
MP-ID
mp-1013716
Elements
3
Sites
5
Density
4.1051
g/cm³
Volume
281.49
ų
Cell a
6.5537
Å
Cell b
6.5537
Å
Cell c
6.5537
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 13.51 | 6.5537 | 72.6 | (1,0,0) |
| 19.15 | 4.6342 | 22.7 | (1,1,0) |
| 23.51 | 3.7838 | 30.3 | (1,1,1) |
| 27.21 | 3.2769 | 100.0 | (2,0,0) |
| 30.50 | 2.9309 | 43.8 | (2,1,0) |
| 33.49 | 2.6756 | 11.8 | (2,1,1) |
| 38.87 | 2.3171 | 77.7 | (2,2,0) |
| 41.33 | 2.1846 | 24.4 | (2,2,1) |
| 43.68 | 2.0725 | 5.8 | (3,1,0) |
| 45.93 | 1.9760 | 14.1 | (3,1,1) |
| 48.09 | 1.8919 | 28.1 | (2,2,2) |
| 50.19 | 1.8177 | 11.2 | (3,2,0) |
| 52.22 | 1.7516 | 7.0 | (3,2,1) |
| 56.14 | 1.6384 | 13.3 | (4,0,0) |
| 58.03 | 1.5895 | 14.7 | (4,1,0) |
| 59.88 | 1.5447 | 3.5 | (3,3,0) |
| 61.69 | 1.5035 | 5.7 | (3,3,1) |
| 63.48 | 1.4655 | 37.0 | (4,2,0) |
| 65.24 | 1.4301 | 10.5 | (4,2,1) |
| 66.97 | 1.3973 | 1.7 | (3,3,2) |
| 70.38 | 1.3378 | 27.5 | (4,2,2) |
| 72.05 | 1.3108 | 5.0 | (4,3,0) |
| 73.71 | 1.2853 | 3.9 | (5,1,0) |
| 75.36 | 1.2613 | 4.3 | (5,1,1) |
Energy Properties
Formation Energy/atom
-0.30899
eV/atom
Energy/atom
-3.17241
eV/atom
Energy above Hull
0.6777
eV/atom
Uncorrected Energy
-30.9646
eV/atom
Volume/atom
56.30
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.404
GPa
GVRH
9.183
GPa
Young's Modulus E
23.620
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.004
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
6.870
Lame λ
12.282
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5949
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013716
Reference Citation
The crystal structure and related material properties of Ba3BiAs were obtained from the Materials Project database (MP-ID: mp-1013716, 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_Ba3BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55372712
_cell_length_b 6.55372712
_cell_length_c 6.55372712
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiAs
_chemical_formula_sum 'Ba3 Bi1 As1'
_cell_volume 281.49135632
_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
Ba Ba0 1 -0.00000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 -0.00000000 0.00000000 0.00000000 1.0
