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BSbSe2

Alexandria ALEX

Alex-ID: agm002018014 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BSbSe2
Alex-ID
agm002018014
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.13
ų
Cell a
7.1671
Å
Cell b
3.1003
Å
Cell c
11.2065
Å
α angle
90.00
°
β angle
120.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BSbSe2
Sb
2.00 · 25.0%
B
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2600
eV/atom
Formation energy
0.0525
eV/atom
Corrected total energy
-35.1420
eV
Raw total energy
-35.1420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.2605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3563_spg8

Decomposition

Sb2Se3 B BSe

Computed at

2021-09-28 09:58:39

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: agm002018014).

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 agm002018014
data_agm002018014
_cell_length_a     7.16707
_cell_length_b     3.10026
_cell_length_c     11.20654
_cell_angle_alpha  90.00000
_cell_angle_beta   120.69040
_cell_angle_gamma  90.00000
_cell_volume       214.13060
_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 0.27446 0.00000 0.66772 1.00000
  Sb2 Sb 0.27446 0.50000 0.16772 1.00000
  B1 B 0.16978 0.00000 0.83518 1.00000
  B2 B 0.16978 0.50000 0.33518 1.00000
  Se1 Se 0.50239 0.00000 0.95580 1.00000
  Se2 Se 0.50239 0.50000 0.45580 1.00000
  Se3 Se 0.00450 0.00000 0.34969 1.00000
  Se4 Se 0.00450 0.50000 0.84969 1.00000
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