Basic Information
Formula
Ba3Bi2
MP-ID
mp-1013736
Elements
2
Sites
5
Density
4.7671
g/cm³
Volume
289.10
ų
Cell a
6.6122
Å
Cell b
6.6122
Å
Cell c
6.6122
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 |
|---|---|---|---|
| 13.39 | 6.6122 | 13.9 | (1,0,0) |
| 18.98 | 4.6756 | 54.0 | (1,1,0) |
| 23.30 | 3.8176 | 46.2 | (1,1,1) |
| 26.97 | 3.3061 | 100.0 | (2,0,0) |
| 30.22 | 2.9571 | 8.0 | (2,1,0) |
| 33.19 | 2.6994 | 28.5 | (2,1,1) |
| 38.51 | 2.3378 | 78.6 | (2,2,0) |
| 40.95 | 2.2041 | 4.3 | (3,0,0) |
| 43.27 | 2.0910 | 14.2 | (3,1,0) |
| 45.50 | 1.9937 | 23.0 | (3,1,1) |
| 47.64 | 1.9088 | 28.6 | (2,2,2) |
| 49.72 | 1.8339 | 2.0 | (3,2,0) |
| 51.73 | 1.7672 | 17.2 | (3,2,1) |
| 55.60 | 1.6531 | 13.6 | (4,0,0) |
| 57.46 | 1.6037 | 2.5 | (3,2,2) |
| 59.29 | 1.5585 | 8.7 | (4,1,1) |
| 61.09 | 1.5170 | 9.6 | (3,3,1) |
| 62.85 | 1.4785 | 38.0 | (4,2,0) |
| 64.59 | 1.4429 | 1.8 | (4,2,1) |
| 66.30 | 1.4097 | 4.2 | (3,3,2) |
| 69.66 | 1.3497 | 28.3 | (4,2,2) |
| 72.95 | 1.2968 | 9.7 | (5,1,0) |
| 74.58 | 1.2725 | 7.2 | (5,1,1) |
| 77.78 | 1.2279 | 1.6 | (5,2,0) |
Energy Properties
Formation Energy/atom
-0.51741
eV/atom
Energy/atom
-3.22481
eV/atom
Energy above Hull
0.3857
eV/atom
Uncorrected Energy
-3.2248
eV/atom
Volume/atom
57.82
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
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.785
GPa
GVRH
9.982
GPa
Young's Modulus E
25.440
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.882
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.541
Lame λ
12.130
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
Ba · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013736
Reference Citation
The crystal structure and related material properties of Ba3Bi2 were obtained from the Materials Project database (MP-ID: mp-1013736, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba3Bi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61223500
_cell_length_b 6.61223500
_cell_length_c 6.61223500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi2
_chemical_formula_sum 'Ba3 Bi2'
_cell_volume 289.09783560
_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
Bi Bi4 1 0.50000000 0.50000000 0.50000000 1.0
