Bi2O3
传统材料 TRAMP-ID: mp-637599 · Space group: P-4b2 (#117)
Basic Information
Formula
Bi2O3
MP-ID
mp-637599
Elements
2
Sites
20
Density
8.8316
g/cm³
Volume
350.45
ų
Cell a
7.9162
Å
Cell b
7.9162
Å
Cell c
5.5922
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4b2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tP
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.61 | 3.2307 | 100.0 | (2,0,1) |
| 31.98 | 2.7988 | 26.4 | (2,2,0) |
| 32.01 | 2.7961 | 13.3 | (0,0,2) |
| 45.85 | 1.9791 | 15.9 | (4,0,0) |
| 45.88 | 1.9781 | 32.0 | (2,2,2) |
| 54.36 | 1.6876 | 31.5 | (4,2,1) |
| 54.40 | 1.6864 | 16.0 | (2,0,3) |
| 57.01 | 1.6154 | 11.2 | (4,0,2) |
| 66.86 | 1.3994 | 5.0 | (4,4,0) |
| 66.93 | 1.3981 | 2.6 | (0,0,4) |
| 73.79 | 1.2841 | 6.5 | (6,0,1) |
| 73.83 | 1.2836 | 13.1 | (4,2,3) |
| 76.04 | 1.2517 | 5.0 | (6,2,0) |
| 76.05 | 1.2514 | 5.1 | (4,4,2) |
| 76.11 | 1.2507 | 5.2 | (2,2,4) |
| 84.88 | 1.1424 | 10.8 | (6,2,2) |
| 84.93 | 1.1419 | 5.5 | (4,0,4) |
Energy Properties
Formation Energy/atom
-1.28365
eV/atom
Energy/atom
-5.80844
eV/atom
Energy above Hull
0.3581
eV/atom
Uncorrected Energy
-5.3962
eV/atom
Volume/atom
17.52
ų
c/a Ratio
0.7064
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-637599
Reference Citation
The crystal structure and related material properties of Bi2O3 were obtained from the Materials Project database (MP-ID: mp-637599, 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_Bi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91620900
_cell_length_b 7.91620900
_cell_length_c 5.59223700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi2O3
_chemical_formula_sum 'Bi8 O12'
_cell_volume 350.44516463
_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 0.24933300 0.49258900 0.24900100 1.0
Bi Bi1 1 0.50741100 0.24933300 0.75099900 1.0
Bi Bi2 1 0.75066700 0.50741100 0.24900100 1.0
Bi Bi3 1 0.74933300 0.00741100 0.24900100 1.0
Bi Bi4 1 0.25066700 0.99258900 0.24900100 1.0
Bi Bi5 1 0.00741100 0.25066700 0.75099900 1.0
Bi Bi6 1 0.99258900 0.74933300 0.75099900 1.0
Bi Bi7 1 0.49258900 0.75066700 0.75099900 1.0
O O8 1 0.25146600 0.75146600 0.00000000 1.0
O O9 1 0.24471600 0.25528400 0.50000000 1.0
O O10 1 0.74853400 0.24853400 0.00000000 1.0
O O11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.75528400 0.74471600 0.50000000 1.0
O O13 1 0.24853400 0.25146600 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.50000000 1.0
O O15 1 0.74471600 0.24471600 0.50000000 1.0
O O16 1 0.25528400 0.75528400 0.50000000 1.0
O O17 1 0.75146600 0.74853400 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.00000000 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
