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CdBiSe

Alexandria ALEX

Alex-ID: agm002018650 · Space group: P-1 (#2)

Basic Information

Formula
CdBiSe
Alex-ID
agm002018650
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.14
ų
Cell a
4.4299
Å
Cell b
6.3628
Å
Cell c
6.9380
Å
α angle
72.00
°
β angle
85.62
°
γ angle
80.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBiSe
Cd
2.00 · 33.3%
Bi
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-17.7236
eV
Raw total energy
-17.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2601
eV
DOS at Fermi level
1.5052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2671_spg2

Decomposition

Bi CdSe

Computed at

2021-11-13 06:05:50.123233

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: agm002018650).

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 agm002018650
data_agm002018650
_cell_length_a     4.42993
_cell_length_b     6.36282
_cell_length_c     6.93797
_cell_angle_alpha  72.00252
_cell_angle_beta   85.62209
_cell_angle_gamma  80.06112
_cell_volume       183.14429
_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
  Cd1 Cd 0.33698 0.24111 0.11265 1.00000
  Cd2 Cd 0.66302 0.75889 0.88735 1.00000
  Bi1 Bi 0.28575 0.83070 0.47698 1.00000
  Bi2 Bi 0.71425 0.16930 0.52302 1.00000
  Se1 Se 0.84477 0.32047 0.86983 1.00000
  Se2 Se 0.15523 0.67953 0.13017 1.00000
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