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CsBiSe

Alexandria ALEX

Alex-ID: agm002018753 · Space group: C2 (#5)

Basic Information

Formula
CsBiSe
Alex-ID
agm002018753
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
513.51
ų
Cell a
5.8108
Å
Cell b
4.6517
Å
Cell c
19.3992
Å
α angle
90.00
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiSe
Cs
4.00 · 33.3%
Bi
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.6710
eV/atom
Corrected total energy
-40.9641
eV
Raw total energy
-40.9641
eV

Electronic Structure

Indirect band gap
0.0698
eV
Direct band gap
0.0698
eV
DOS at Fermi level
0.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6815_spg8

Decomposition

Cs3BiSe3 Bi

Computed at

2021-11-13 06:09:16.242952

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: agm002018753).

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 agm002018753
data_agm002018753
_cell_length_a     5.81077
_cell_length_b     4.65168
_cell_length_c     19.39925
_cell_angle_alpha  90.00000
_cell_angle_beta   101.67524
_cell_angle_gamma  90.00000
_cell_volume       513.50988
_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
  Cs1 Cs 0.30984 0.60400 0.07707 1.00000
  Cs2 Cs 0.69016 0.60400 0.92293 1.00000
  Cs3 Cs 0.30984 0.10400 0.57707 1.00000
  Cs4 Cs 0.69016 0.10400 0.42293 1.00000
  Bi1 Bi 0.82270 0.09156 0.22530 1.00000
  Bi2 Bi 0.17730 0.09156 0.77470 1.00000
  Bi3 Bi 0.82270 0.59156 0.72530 1.00000
  Bi4 Bi 0.17730 0.59156 0.27470 1.00000
  Se1 Se 0.82421 0.10333 0.08852 1.00000
  Se2 Se 0.17579 0.10333 0.91148 1.00000
  Se3 Se 0.82421 0.60333 0.58852 1.00000
  Se4 Se 0.17579 0.60333 0.41148 1.00000
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