Basic Information
Formula
Ba4Bi3
MP-ID
mp-30892
Elements
2
Sites
14
Density
6.3315
g/cm³
Volume
616.98
ų
Cell a
9.2889
Å
Cell b
9.2889
Å
Cell c
9.2889
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 20.28 | 4.3788 | 16.9 | (1,1,0) |
| 26.27 | 3.3918 | 100.0 | (2,1,-1) |
| 31.20 | 2.8666 | 44.1 | (2,1,0) |
| 31.20 | 2.8666 | 22.0 | (3,-1,-2) |
| 37.50 | 2.3984 | 22.7 | (3,1,-1) |
| 39.40 | 2.2868 | 4.0 | (1,2,1) |
| 39.40 | 2.2868 | 11.9 | (2,1,1) |
| 41.23 | 2.1894 | 12.7 | (2,2,0) |
| 43.00 | 2.1035 | 10.5 | (3,1,0) |
| 43.00 | 2.1035 | 10.4 | (4,-1,-3) |
| 46.37 | 1.9583 | 2.8 | (3,2,-1) |
| 52.60 | 1.7400 | 27.3 | (3,2,0) |
| 52.60 | 1.7400 | 6.8 | (3,3,-2) |
| 54.08 | 1.6959 | 10.7 | (4,2,-2) |
| 55.52 | 1.6550 | 2.7 | (1,0,4) |
| 55.52 | 1.6550 | 13.3 | (4,1,0) |
| 58.35 | 1.5815 | 3.0 | (4,2,-1) |
| 59.73 | 1.5482 | 7.2 | (2,2,2) |
| 61.09 | 1.5169 | 1.2 | (5,0,0) |
| 62.44 | 1.4874 | 4.4 | (5,1,-1) |
| 63.76 | 1.4596 | 14.0 | (4,1,1) |
| 63.76 | 1.4596 | 8.9 | (6,-1,-4) |
| 65.08 | 1.4333 | 4.9 | (6,0,-2) |
| 68.94 | 1.3622 | 3.8 | (6,0,-1) |
Energy Properties
Formation Energy/atom
-0.91176
eV/atom
Energy/atom
-3.67548
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.2948
eV/atom
Volume/atom
44.07
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
24.169
GPa
GVRH
11.495
GPa
Young's Modulus E
29.766
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.103
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.596
Lame λ
16.506
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
Ba · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30892
Reference Citation
The crystal structure and related material properties of Ba4Bi3 were obtained from the Materials Project database (MP-ID: mp-30892, 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_Ba4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.28891061
_cell_length_b 9.28891086
_cell_length_c 9.28891127
_cell_angle_alpha 109.47121696
_cell_angle_beta 109.47121753
_cell_angle_gamma 109.47122321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Bi3
_chemical_formula_sum 'Ba8 Bi6'
_cell_volume 616.98204367
_cell_formula_units_Z 2
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 0.64430057 0.64430057 0.64430057 1.0
Ba Ba1 1 0.35569943 0.50000000 -0.00000000 1.0
Ba Ba2 1 0.50000000 -0.00000000 0.35569943 1.0
Ba Ba3 1 0.00000000 0.35569943 0.50000000 1.0
Ba Ba4 1 0.50000000 -0.00000000 0.85569943 1.0
Ba Ba5 1 0.00000000 0.85569943 0.50000000 1.0
Ba Ba6 1 0.14430057 0.14430057 0.14430057 1.0
Ba Ba7 1 0.85569943 0.50000000 -0.00000000 1.0
Bi Bi8 1 0.75000000 0.87500000 0.12500000 1.0
Bi Bi9 1 0.62500000 0.37500000 0.25000000 1.0
Bi Bi10 1 0.87500000 0.12500000 0.75000000 1.0
Bi Bi11 1 0.12500000 0.75000000 0.87500000 1.0
Bi Bi12 1 0.37500000 0.25000000 0.62500000 1.0
Bi Bi13 1 0.25000000 0.62500000 0.37500000 1.0
