Bi
Traditional Materials TRAMP-ID: mp-1067758 · Space group: P2_1/m (#11)
Basic Information
Formula
Bi
MP-ID
mp-1067758
Elements
1
Sites
4
Density
9.8959
g/cm³
Volume
140.27
ų
Cell a
4.5776
Å
Cell b
4.6133
Å
Cell c
6.8121
Å
α Angle
77.18
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 13.33 | 6.6422 | 3.6 | (0,0,1) |
| 19.74 | 4.4982 | 1.2 | (0,1,0) |
| 21.26 | 4.1801 | 2.4 | (0,1,1) |
| 26.28 | 3.3914 | 2.7 | (0,1,-1) |
| 26.84 | 3.3211 | 46.8 | (0,0,2) |
| 27.81 | 3.2084 | 100.0 | (1,1,0) |
| 28.93 | 3.0868 | 46.2 | (1,1,1) |
| 29.68 | 3.0101 | 8.3 | (0,1,2) |
| 32.87 | 2.7250 | 15.0 | (1,1,-1) |
| 33.33 | 2.6881 | 31.1 | (1,0,2) |
| 35.70 | 2.5150 | 28.3 | (1,1,2) |
| 37.04 | 2.4268 | 13.8 | (0,1,-2) |
| 39.34 | 2.2903 | 25.1 | (0,2,1) |
| 39.37 | 2.2888 | 28.7 | (2,0,0) |
| 40.09 | 2.2491 | 4.9 | (0,2,0) |
| 41.26 | 2.1882 | 8.6 | (0,1,3) |
| 42.15 | 2.1441 | 22.4 | (1,1,-2) |
| 43.29 | 2.0901 | 1.1 | (0,2,2) |
| 45.35 | 1.9997 | 10.5 | (0,2,-1) |
| 45.51 | 1.9932 | 2.4 | (1,0,3) |
| 45.97 | 1.9742 | 9.1 | (1,1,3) |
| 47.95 | 1.8972 | 1.1 | (2,1,-1) |
| 48.29 | 1.8846 | 19.8 | (2,0,2) |
| 49.76 | 1.8325 | 5.5 | (1,2,-1) |
Energy Properties
Formation Energy/atom
0.08586
eV/atom
Energy/atom
-58.41641
eV/atom
Energy above Hull
0.0859
eV/atom
Uncorrected Energy
-3.8042
eV/atom
Volume/atom
35.07
ų
c/a Ratio
1.4882
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.516
Family
Pure Metal
Matrix Element
Bi · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1067758
Reference Citation
The crystal structure and related material properties of Bi were obtained from the Materials Project database (MP-ID: mp-1067758, 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_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57757100
_cell_length_b 4.61329400
_cell_length_c 6.81213918
_cell_angle_alpha 77.17591047
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_chemical_formula_sum Bi4
_cell_volume 140.26823972
_cell_formula_units_Z 4
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
Bi Bi0 1 0.25000000 0.85568600 0.21482100 1.0
Bi Bi1 1 0.75000000 0.14431400 0.78517900 1.0
Bi Bi2 1 0.25000000 0.67716700 0.68210400 1.0
Bi Bi3 1 0.75000000 0.32283300 0.31789600 1.0
