Basic Information
Formula
Ba3BiSb
MP-ID
mp-1013584
Elements
3
Sites
5
Density
4.4138
g/cm³
Volume
279.42
ų
Cell a
6.5376
Å
Cell b
6.5376
Å
Cell c
6.5376
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.54 | 6.5376 | 2.8 | (1,0,0) |
| 19.20 | 4.6228 | 33.4 | (1,1,0) |
| 23.57 | 3.7745 | 84.1 | (1,1,1) |
| 27.28 | 3.2688 | 100.0 | (2,0,0) |
| 30.58 | 2.9237 | 1.3 | (2,1,0) |
| 33.58 | 2.6690 | 17.2 | (2,1,1) |
| 38.97 | 2.3114 | 77.6 | (2,2,0) |
| 43.79 | 2.0674 | 8.4 | (3,1,0) |
| 46.05 | 1.9712 | 42.8 | (3,1,1) |
| 48.22 | 1.8873 | 28.0 | (2,2,2) |
| 52.36 | 1.7473 | 10.1 | (3,2,1) |
| 56.29 | 1.6344 | 13.3 | (4,0,0) |
| 60.04 | 1.5409 | 5.0 | (4,1,1) |
| 61.86 | 1.4998 | 18.0 | (3,3,1) |
| 63.65 | 1.4619 | 36.8 | (4,2,0) |
| 67.16 | 1.3938 | 2.4 | (3,3,2) |
| 70.58 | 1.3345 | 27.3 | (4,2,2) |
| 73.92 | 1.2821 | 5.5 | (4,3,1) |
| 75.57 | 1.2582 | 13.7 | (5,1,1) |
| 80.46 | 1.1936 | 3.0 | (5,2,1) |
| 83.68 | 1.1557 | 8.9 | (4,4,0) |
| 86.88 | 1.1212 | 2.6 | (5,3,0) |
| 88.47 | 1.1051 | 14.4 | (5,3,1) |
Energy Properties
Formation Energy/atom
-0.66441
eV/atom
Energy/atom
-3.41960
eV/atom
Energy above Hull
0.3368
eV/atom
Uncorrected Energy
-3.3812
eV/atom
Volume/atom
55.88
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
20.003
GPa
GVRH
11.101
GPa
Young's Modulus E
28.104
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.802
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
3.721
Lame λ
12.602
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
43.9310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.307%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5610
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.160
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-1013584
Reference Citation
The crystal structure and related material properties of Ba3BiSb were obtained from the Materials Project database (MP-ID: mp-1013584, 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_Ba3BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53763100
_cell_length_b 6.53763100
_cell_length_c 6.53763100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiSb
_chemical_formula_sum 'Ba3 Bi1 Sb1'
_cell_volume 279.42239634
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1.0
