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CdBiSe

Alexandria ALEX

Alex-ID: agm002018646 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CdBiSe
Alex-ID
agm002018646
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
165.64
ų
Cell a
4.4884
Å
Cell b
6.3862
Å
Cell c
6.3796
Å
α angle
81.38
°
β angle
72.32
°
γ angle
72.30
°

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
0.2774
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-17.4116
eV
Raw total energy
-17.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2359
eV
DOS at Fermi level
1.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5142_spg1

Decomposition

Bi CdSe

Computed at

2021-11-13 06:08:40.652258

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: agm002018646).

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 agm002018646
data_agm002018646
_cell_length_a     4.48838
_cell_length_b     6.38620
_cell_length_c     6.37959
_cell_angle_alpha  81.37687
_cell_angle_beta   72.31728
_cell_angle_gamma  72.30075
_cell_volume       165.64191
_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 0.48211 0.03369 0.89472 1.00000
  Cd2 Cd 0.46367 0.38185 0.24307 1.00000
  Bi1 Bi 0.47277 0.75733 0.51936 1.00000
  Bi2 Bi 0.97243 0.45179 0.82430 1.00000
  Se1 Se 0.99096 0.17885 0.47455 1.00000
  Se2 Se 0.95462 0.80127 0.09770 1.00000
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