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CsBiSe

Alexandria ALEX

Alex-ID: agm002018747 · Space group: P1 (#1)

Basic Information

Formula
CsBiSe
Alex-ID
agm002018747
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
310.51
ų
Cell a
5.3039
Å
Cell b
5.8816
Å
Cell c
10.4864
Å
α angle
78.51
°
β angle
75.89
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiSe
Cs
2.00 · 33.3%
Bi
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.5873
eV/atom
Corrected total energy
-19.9796
eV
Raw total energy
-19.9796
eV

Electronic Structure

Indirect band gap
0.0960
eV
Direct band gap
0.6895
eV
DOS at Fermi level
1.0588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6902_spg1

Decomposition

Cs3BiSe3 Bi

Computed at

2021-11-13 06:15:06.721712

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: agm002018747).

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 agm002018747
data_agm002018747
_cell_length_a     5.30394
_cell_length_b     5.88163
_cell_length_c     10.48641
_cell_angle_alpha  78.50709
_cell_angle_beta   75.89029
_cell_angle_gamma  89.96126
_cell_volume       310.50640
_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 0.36874 0.05152 0.09442 1.00000
  Cs2 Cs 0.62178 0.27364 0.60744 1.00000
  Bi1 Bi 0.95260 0.59241 0.92103 1.00000
  Bi2 Bi 0.80699 0.52903 0.22205 1.00000
  Se1 Se 0.25512 0.45217 0.32943 1.00000
  Se2 Se 0.49955 0.69625 0.82425 1.00000
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