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CsBiSe

Alexandria ALEX

Alex-ID: agm002018752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsBiSe
Alex-ID
agm002018752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
536.75
ų
Cell a
8.9095
Å
Cell b
4.7977
Å
Cell c
12.8497
Å
α angle
90.00
°
β angle
102.25
°
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
0.0954
eV/atom
Formation energy
-0.6599
eV/atom
Corrected total energy
-40.8309
eV
Raw total energy
-40.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
0.9880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5931_spg12

Decomposition

Cs3BiSe3 Bi

Computed at

2021-11-13 06:11:14.309805

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: agm002018752).

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 agm002018752
data_agm002018752
_cell_length_a     8.90947
_cell_length_b     4.79774
_cell_length_c     12.84971
_cell_angle_alpha  90.00000
_cell_angle_beta   102.25399
_cell_angle_gamma  90.00000
_cell_volume       536.75061
_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 0.34633 0.00000 0.10076 1.00000
  Cs2 Cs 0.65367 0.00000 0.89924 1.00000
  Cs3 Cs 0.34633 0.50000 0.60076 1.00000
  Cs4 Cs 0.65367 0.50000 0.39924 1.00000
  Bi1 Bi 0.02383 0.00000 0.33110 1.00000
  Bi2 Bi 0.97617 0.00000 0.66890 1.00000
  Bi3 Bi 0.02383 0.50000 0.83110 1.00000
  Bi4 Bi 0.97617 0.50000 0.16890 1.00000
  Se1 Se 0.32754 0.00000 0.38393 1.00000
  Se2 Se 0.67246 0.00000 0.61607 1.00000
  Se3 Se 0.32754 0.50000 0.88393 1.00000
  Se4 Se 0.67246 0.50000 0.11607 1.00000
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