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Cd3Te

Alexandria ALEX

Alex-ID: agm005494224 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd3Te
Alex-ID
agm005494224
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.72
ų
Cell a
11.9917
Å
Cell b
11.9917
Å
Cell c
11.9917
Å
α angle
159.53
°
β angle
159.53
°
γ angle
29.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Te
Cd
6.00 · 75.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-11.9332
eV
Raw total energy
-11.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1211
eV
DOS at Fermi level
2.3066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1533_spg139

Decomposition

CdTe Cd

Computed at

2023-03-18 17:19:01.358252

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: agm005494224).

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 agm005494224
data_agm005494224
_cell_length_a     11.99173
_cell_length_b     11.99173
_cell_length_c     11.99173
_cell_angle_alpha  159.53351
_cell_angle_beta   159.53351
_cell_angle_gamma  29.10218
_cell_volume       210.71994
_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 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.75000 0.25000 0.50000 1.00000
  Cd4 Cd 0.25000 0.75000 0.50000 1.00000
  Cd5 Cd 0.14947 0.14947 0.00000 1.00000
  Cd6 Cd 0.85053 0.85053 0.00000 1.00000
  Te1 Te 0.39178 0.39178 0.00000 1.00000
  Te2 Te 0.60822 0.60822 0.00000 1.00000
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