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CdTe2Se

Alexandria ALEX

Alex-ID: agm002889239 · Space group: I-42d (#122)

Basic Information

Formula
CdTe2Se
Alex-ID
agm002889239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
286.73
ų
Cell a
6.0209
Å
Cell b
6.0209
Å
Cell c
8.9827
Å
α angle
70.42
°
β angle
70.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTe2Se
Te
4.00 · 50.0%
Se
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
0.0522
eV/atom
Corrected total energy
-20.9778
eV
Raw total energy
-20.9778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0989
eV
DOS at Fermi level
0.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Te CdSe

Computed at

2015-03-31 01:40:42

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: agm002889239).

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 agm002889239
data_agm002889239
_cell_length_a     6.02087
_cell_length_b     6.02087
_cell_length_c     8.98265
_cell_angle_alpha  70.41901
_cell_angle_beta   70.41901
_cell_angle_gamma  90.00000
_cell_volume       286.73211
_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
  Te1 Te 0.60111 0.12500 0.25000 1.00000
  Te2 Te 0.14889 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.39889 0.75000 1.00000
  Te4 Te 0.87500 0.85111 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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