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Cd2Te

Alexandria ALEX

Alex-ID: agm005513697 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cd2Te
Alex-ID
agm005513697
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
335.53
ų
Cell a
19.8497
Å
Cell b
19.8497
Å
Cell c
19.8497
Å
α angle
168.05
°
β angle
168.05
°
γ angle
16.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Te
Te
4.00 · 33.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2651
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-20.4315
eV
Raw total energy
-20.4315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
4.0702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_405_spg141

Decomposition

CdTe Cd

Computed at

2023-03-31 01:10:59

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: agm005513697).

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 agm005513697
data_agm005513697
_cell_length_a     19.84966
_cell_length_b     19.84966
_cell_length_c     19.84966
_cell_angle_alpha  168.04568
_cell_angle_beta   168.04568
_cell_angle_gamma  16.93694
_cell_volume       335.52652
_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 0.92813 0.92813 0.00000 1.00000
  Te2 Te 0.07187 0.07187 1.00000 1.00000
  Te3 Te 0.17813 0.67813 0.50000 1.00000
  Te4 Te 0.32187 0.82187 0.50000 1.00000
  Cd1 Cd 0.73603 0.73603 1.00000 1.00000
  Cd2 Cd 0.26397 0.26397 0.00000 1.00000
  Cd3 Cd 0.98603 0.48603 0.50000 1.00000
  Cd4 Cd 0.51397 0.01397 0.50000 1.00000
  Cd5 Cd 0.59593 0.59593 1.00000 1.00000
  Cd6 Cd 0.40407 0.40407 0.00000 1.00000
  Cd7 Cd 0.84593 0.34593 0.50000 1.00000
  Cd8 Cd 0.65407 0.15407 0.50000 1.00000
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