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CdTe

Alexandria ALEX

Alex-ID: agm005489220 · Space group: Pnma (#62)

Basic Information

Formula
CdTe
Alex-ID
agm005489220
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
291.57
ų
Cell a
4.8547
Å
Cell b
8.0550
Å
Cell c
7.4562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTe
Cd
4.00 · 50.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-19.2437
eV
Raw total energy
-19.2437
eV

Electronic Structure

Indirect band gap
0.7626
eV
Direct band gap
0.7994
eV
DOS at Fermi level
-0.0170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1696_spg62

Decomposition

CdTe

Computed at

2023-03-18 18:16:56.274372

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: agm005489220).

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 agm005489220
data_agm005489220
_cell_length_a     4.85467
_cell_length_b     8.05496
_cell_length_c     7.45623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.56995
_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 0.75000 0.11730 0.36723 1.00000
  Cd2 Cd 0.25000 0.61730 0.13277 1.00000
  Cd3 Cd 0.75000 0.38270 0.86723 1.00000
  Cd4 Cd 0.25000 0.88270 0.63277 1.00000
  Te1 Te 0.75000 0.45296 0.25006 1.00000
  Te2 Te 0.25000 0.95296 0.24994 1.00000
  Te3 Te 0.75000 0.04704 0.75006 1.00000
  Te4 Te 0.25000 0.54704 0.74994 1.00000
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