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BSbSe2

Alexandria ALEX

Alex-ID: agm002018125 · Space group: P-1 (#2)

Basic Information

Formula
BSbSe2
Alex-ID
agm002018125
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
199.08
ų
Cell a
4.2667
Å
Cell b
7.1434
Å
Cell c
7.1744
Å
α angle
68.63
°
β angle
77.90
°
γ angle
86.48
°

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
0.1407
eV/atom
Formation energy
-0.0667
eV/atom
Corrected total energy
-36.0960
eV
Raw total energy
-36.0960
eV

Electronic Structure

Indirect band gap
0.7248
eV
Direct band gap
0.7271
eV
DOS at Fermi level
-0.0331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3572_spg2

Decomposition

Sb2Se3 B BSe

Computed at

2021-09-28 09:52:41

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: agm002018125).

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 agm002018125
data_agm002018125
_cell_length_a     4.26667
_cell_length_b     7.14336
_cell_length_c     7.17442
_cell_angle_alpha  68.63084
_cell_angle_beta   77.89690
_cell_angle_gamma  86.47688
_cell_volume       199.07854
_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 0.23890 0.51777 0.31527 1.00000
  Sb2 Sb 0.76110 0.48223 0.68473 1.00000
  B1 B 0.65504 0.96665 0.06708 1.00000
  B2 B 0.34496 0.03335 0.93292 1.00000
  Se1 Se 0.54569 0.17774 0.62478 1.00000
  Se2 Se 0.45431 0.82226 0.37522 1.00000
  Se3 Se 0.03346 0.79717 0.96418 1.00000
  Se4 Se 0.96654 0.20283 0.03582 1.00000
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