Ba3Bi
Traditional Materials TRAMP-ID: mp-1183362 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Bi
MP-ID
mp-1183362
Elements
2
Sites
8
Density
5.7807
g/cm³
Volume
356.75
ų
Cell a
8.0575
Å
Cell b
8.0575
Å
Cell c
6.3449
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 12.69 | 6.9780 | 3.7 | (1,0,-1,0) |
| 12.69 | 6.9780 | 1.9 | (0,1,-1,0) |
| 18.90 | 4.6944 | 1.4 | (1,0,-1,1) |
| 22.06 | 4.0288 | 2.2 | (2,-1,-1,0) |
| 25.53 | 3.4890 | 15.6 | (2,0,-2,0) |
| 25.53 | 3.4890 | 7.8 | (0,2,-2,0) |
| 28.13 | 3.1725 | 25.1 | (0,0,0,2) |
| 29.21 | 3.0573 | 100.0 | (2,0,-2,1) |
| 36.03 | 2.4925 | 1.4 | (2,-1,-1,2) |
| 36.91 | 2.4354 | 4.3 | (3,-1,-2,1) |
| 38.35 | 2.3472 | 16.2 | (2,0,-2,2) |
| 41.34 | 2.1839 | 1.6 | (3,0,-3,1) |
| 45.00 | 2.0144 | 19.5 | (4,-2,-2,0) |
| 50.46 | 1.8086 | 22.0 | (2,0,-2,3) |
| 52.45 | 1.7445 | 2.0 | (4,0,-4,0) |
| 52.45 | 1.7445 | 1.0 | (0,4,-4,0) |
| 53.92 | 1.7005 | 7.7 | (4,-2,-2,2) |
| 53.92 | 1.7005 | 15.3 | (2,2,-4,2) |
| 54.56 | 1.6821 | 16.3 | (4,0,-4,1) |
| 55.71 | 1.6500 | 1.4 | (3,-1,-2,3) |
| 58.16 | 1.5862 | 3.3 | (0,0,0,4) |
| 60.57 | 1.5286 | 2.6 | (4,0,-4,2) |
| 60.57 | 1.5286 | 1.3 | (0,4,-4,2) |
| 64.54 | 1.4440 | 3.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.44754
eV/atom
Energy/atom
-2.85928
eV/atom
Energy above Hull
0.1495
eV/atom
Uncorrected Energy
-2.8593
eV/atom
Volume/atom
44.59
ų
c/a Ratio
0.7875
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1116
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183362
Reference Citation
The crystal structure and related material properties of Ba3Bi were obtained from the Materials Project database (MP-ID: mp-1183362, 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_Ba3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05753400
_cell_length_b 8.05753302
_cell_length_c 6.34490500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi
_chemical_formula_sum 'Ba6 Bi2'
_cell_volume 356.74671150
_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 0.17729100 0.35458300 0.25000000 1.0
Ba Ba1 1 0.64541700 0.82270900 0.25000000 1.0
Ba Ba2 1 0.17729200 0.82270900 0.25000000 1.0
Ba Ba3 1 0.82270800 0.64541800 0.74999900 1.0
Ba Ba4 1 0.35458200 0.17729100 0.74999900 1.0
Ba Ba5 1 0.82270900 0.17729100 0.74999900 1.0
Bi Bi6 1 0.33333400 0.66666700 0.74999900 1.0
Bi Bi7 1 0.66666700 0.33333400 0.25000000 1.0
