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CdBiSe

Alexandria ALEX

Alex-ID: agm002018641 · Space group: C2 (#5)

Basic Information

Formula
CdBiSe
Alex-ID
agm002018641
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
396.04
ų
Cell a
4.2959
Å
Cell b
6.7221
Å
Cell c
13.7418
Å
α angle
90.00
°
β angle
93.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBiSe
Cd
4.00 · 33.3%
Bi
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-36.2771
eV
Raw total energy
-36.2771
eV

Electronic Structure

Indirect band gap
0.7671
eV
Direct band gap
0.8731
eV
DOS at Fermi level
-0.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4938_spg8

Decomposition

Bi CdSe

Computed at

2021-11-13 06:05:30.808303

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: agm002018641).

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 agm002018641
data_agm002018641
_cell_length_a     4.29592
_cell_length_b     6.72208
_cell_length_c     13.74178
_cell_angle_alpha  90.00000
_cell_angle_beta   93.61400
_cell_angle_gamma  90.00000
_cell_volume       396.03952
_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 0.30635 0.05173 0.30395 1.00000
  Cd2 Cd 0.69365 0.05173 0.69605 1.00000
  Cd3 Cd 0.30635 0.55173 0.80395 1.00000
  Cd4 Cd 0.69365 0.55173 0.19605 1.00000
  Bi1 Bi 0.50000 0.88487 0.50000 1.00000
  Bi2 Bi 0.50000 0.38487 0.00000 1.00000
  Bi3 Bi 0.00000 0.06159 0.00000 1.00000
  Bi4 Bi 0.00000 0.56159 0.50000 1.00000
  Se1 Se 0.78813 0.94953 0.19555 1.00000
  Se2 Se 0.21187 0.94953 0.80445 1.00000
  Se3 Se 0.78813 0.44953 0.69555 1.00000
  Se4 Se 0.21187 0.44953 0.30445 1.00000
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