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BSb

Alexandria ALEX

Alex-ID: agm002016603 · Space group: P2/m (#10)

Basic Information

Formula
BSb
Alex-ID
agm002016603
Elements
2
Sites
4
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
76.42
ų
Cell a
3.0871
Å
Cell b
3.6388
Å
Cell c
6.9755
Å
α angle
90.00
°
β angle
102.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BSb
Sb
2.00 · 50.0%
B
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3792
eV/atom
Formation energy
0.3792
eV/atom
Corrected total energy
-20.0829
eV
Raw total energy
-20.0829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0702
eV
DOS at Fermi level
1.2546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_761_spg10

Decomposition

Sb B

Computed at

2021-09-28 09:19:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002016603).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002016603
data_agm002016603
_cell_length_a     3.08705
_cell_length_b     3.63880
_cell_length_c     6.97546
_cell_angle_alpha  90.00000
_cell_angle_beta   102.76917
_cell_angle_gamma  90.00000
_cell_volume       76.41869
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sb1 Sb 0.61828 0.00000 0.22747 1.00000
  Sb2 Sb 0.38172 0.00000 0.77253 1.00000
  B1 B 0.27329 0.50000 0.54689 1.00000
  B2 B 0.72671 0.50000 0.45311 1.00000
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