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BSbSe2

Alexandria ALEX

Alex-ID: agm002018136 · Space group: P1 (#1)

Basic Information

Formula
BSbSe2
Alex-ID
agm002018136
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.32
ų
Cell a
4.1507
Å
Cell b
6.7996
Å
Cell c
7.8556
Å
α angle
68.08
°
β angle
83.42
°
γ angle
87.73
°

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
0.1387
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-36.1121
eV
Raw total energy
-36.1121
eV

Electronic Structure

Indirect band gap
1.0877
eV
Direct band gap
1.2442
eV
DOS at Fermi level
-0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3573_spg1

Decomposition

Sb2Se3 B BSe

Computed at

2021-09-28 09:53:14

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: agm002018136).

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 agm002018136
data_agm002018136
_cell_length_a     4.15073
_cell_length_b     6.79956
_cell_length_c     7.85561
_cell_angle_alpha  68.07825
_cell_angle_beta   83.41882
_cell_angle_gamma  87.73487
_cell_volume       204.32257
_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 0.57300 0.69391 0.56290 1.00000
  Sb2 Sb 0.19446 0.68888 0.90118 1.00000
  B1 B 0.12637 0.12880 0.19569 1.00000
  B2 B 0.79862 0.20516 0.06998 1.00000
  Se1 Se 0.97833 0.37818 0.79709 1.00000
  Se2 Se 0.49032 0.95236 0.11137 1.00000
  Se3 Se 0.99651 0.00641 0.48521 1.00000
  Se4 Se 0.44516 0.37902 0.17707 1.00000
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