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Bi5Se3S

Alexandria ALEX

Alex-ID: agm072508945 · Space group: P1 (#1)

Basic Information

Formula
Bi5Se3S
Alex-ID
agm072508945
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.40
ų
Cell a
5.7746
Å
Cell b
7.4762
Å
Cell c
8.3566
Å
α angle
86.25
°
β angle
107.35
°
γ angle
113.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5Se3S
Bi
5.00 · 55.6%
Se
3.00 · 33.3%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.2288
eV/atom
Corrected total energy
-36.0631
eV
Raw total energy
-35.3996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_352_spg5

Decomposition

Bi2Se2S Bi Bi2Se3

Computed at

2024-09-24 22:15:01.687087

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: agm072508945).

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 agm072508945
data_agm072508945
_cell_length_a     5.77456
_cell_length_b     7.47625
_cell_length_c     8.35659
_cell_angle_alpha  86.24952
_cell_angle_beta   107.34695
_cell_angle_gamma  113.42449
_cell_volume       315.39986
_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
  Bi1 Bi 0.59756 0.80073 0.16881 1.00000
  Bi2 Bi 0.19246 0.20742 0.97475 1.00000
  Bi3 Bi 0.89486 0.75665 0.79368 1.00000
  Bi4 Bi 0.26788 0.55806 0.74197 1.00000
  Bi5 Bi 0.96827 0.36135 0.35471 1.00000
  Se1 Se 0.81667 0.99019 0.48106 1.00000
  Se2 Se 0.46935 0.41329 0.31284 1.00000
  Se3 Se 0.05500 0.74236 0.14684 1.00000
  S1 S 0.73794 0.16994 0.02533 1.00000
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