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Cd2Bi2(TeSe)3

Alexandria ALEX

Alex-ID: agm005508376 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cd2Bi2(TeSe)3
Alex-ID
agm005508376
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
308.90
ų
Cell a
21.2364
Å
Cell b
21.2364
Å
Cell c
21.2364
Å
α angle
11.11
°
β angle
11.11
°
γ angle
11.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Bi2(TeSe)3
Cd
2.00 · 20.0%
Bi
2.00 · 20.0%
Te
3.00 · 30.0%
Se
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-31.6623
eV
Raw total energy
-31.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_6_spg160

Decomposition

Bi2Te2Se CdSe Te

Computed at

2023-03-21 06:30:38.519180

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: agm005508376).

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 agm005508376
data_agm005508376
_cell_length_a     21.23636
_cell_length_b     21.23636
_cell_length_c     21.23636
_cell_angle_alpha  11.10948
_cell_angle_beta   11.10948
_cell_angle_gamma  11.10948
_cell_volume       308.90323
_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 0.69383 0.69383 0.69383 1.00000
  Cd2 Cd 0.19504 0.19504 0.19504 1.00000
  Bi1 Bi 0.80418 0.80418 0.80418 1.00000
  Bi2 Bi 0.30320 0.30320 0.30320 1.00000
  Te1 Te 0.38972 0.38972 0.38972 1.00000
  Te2 Te 0.89061 0.89061 0.89061 1.00000
  Te3 Te 0.10778 0.10778 0.10778 1.00000
  Se1 Se 0.61123 0.61123 0.61123 1.00000
  Se2 Se 0.00174 0.00174 0.00174 1.00000
  Se3 Se 0.50267 0.50267 0.50267 1.00000
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