BSb
Elasticity Data ELAMP-ID: mp-997618 · Space group: F-43m (#216)
Basic Information
Formula
BSb
MP-ID
mp-997618
Elements
2
Sites
2
Density
5.9740
g/cm³
Volume
36.85
ų
Cell a
3.7352
Å
Cell b
3.7352
Å
Cell c
3.7352
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.28 | 3.0498 | 100.0 | (1,1,1) |
| 33.94 | 2.6412 | 43.8 | (1,1,0) |
| 48.76 | 1.8676 | 40.0 | (2,1,1) |
| 57.90 | 1.5927 | 42.5 | (2,2,1) |
| 60.74 | 1.5249 | 10.9 | (2,2,2) |
| 71.43 | 1.3206 | 6.2 | (2,2,0) |
| 79.01 | 1.2119 | 17.1 | (3,2,2) |
| 81.49 | 1.1812 | 14.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.27397
eV/atom
Energy/atom
-16.25236
eV/atom
Energy above Hull
0.2740
eV/atom
Uncorrected Energy
-5.0342
eV/atom
Volume/atom
18.42
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.750
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
0.000010
μB/ų
Elastic Properties
KVRH
98.422
GPa
GVRH
83.541
GPa
Young's Modulus E
195.351
GPa
Poisson Ratio ν
0.169
Pugh Ratio K/G
1.178
Vickers Hardness Est.
18.981
GPa
Ductility
Ductile
Anisotropy
0.237
Lame λ
42.728
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2370
Homogeneous Poisson ν
0.1690
Debye Temperature
463.7
K
Sound Velocity
4,115.1
m/s
Homogeneity
0.1690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997618
Reference Citation
The crystal structure and related material properties of BSb were obtained from the Materials Project database (MP-ID: mp-997618, 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_BSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73521520
_cell_length_b 3.73521520
_cell_length_c 3.73521520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BSb
_chemical_formula_sum 'B1 Sb1'
_cell_volume 36.84952451
_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
B B0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.25000000 0.25000000 0.25000000 1.0
