BiB
弹性数据 ELAMP-ID: mp-1006880 · Space group: F-43m (#216)
Basic Information
Formula
BiB
MP-ID
mp-1006880
Elements
2
Sites
2
Density
8.5749
g/cm³
Volume
42.56
ų
Cell a
3.9191
Å
Cell b
3.9191
Å
Cell c
3.9191
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.88 | 3.1999 | 100.0 | (1,1,1) |
| 32.30 | 2.7712 | 47.6 | (1,1,0) |
| 46.34 | 1.9595 | 41.7 | (2,1,1) |
| 54.95 | 1.6711 | 47.7 | (2,2,1) |
| 57.61 | 1.6000 | 13.0 | (2,2,2) |
| 67.61 | 1.3856 | 6.9 | (2,2,0) |
| 74.65 | 1.2715 | 19.9 | (3,2,2) |
| 76.93 | 1.2393 | 17.4 | (3,2,1) |
| 85.91 | 1.1313 | 15.4 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.82130
eV/atom
Energy/atom
-32.10301
eV/atom
Energy above Hull
0.8213
eV/atom
Uncorrected Energy
-4.4634
eV/atom
Volume/atom
21.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.080
eV
Direct Gap
Yes
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
KVRH
73.075
GPa
GVRH
59.350
GPa
Young's Modulus E
140.117
GPa
Poisson Ratio ν
0.180
Pugh Ratio K/G
1.231
Vickers Hardness Est.
14.091
GPa
Ductility
Ductile
Anisotropy
0.285
Lame λ
33.508
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2850
Homogeneous Poisson ν
0.1800
Debye Temperature
311.3
K
Sound Velocity
2,898.4
m/s
Homogeneity
0.1800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006880
Reference Citation
The crystal structure and related material properties of BiB were obtained from the Materials Project database (MP-ID: mp-1006880, 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_BiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91905448
_cell_length_b 3.91905448
_cell_length_c 3.91905448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiB
_chemical_formula_sum 'Bi1 B1'
_cell_volume 42.56267404
_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
Bi Bi0 1 0.25000000 0.25000000 0.25000000 1.0
B B1 1 0.00000000 0.00000000 0.00000000 1.0
