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Cd5Te3

Alexandria ALEX

Alex-ID: agm005491014 · Space group: Cmmm (#65)

Basic Information

Formula
Cd5Te3
Alex-ID
agm005491014
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.25
ų
Cell a
6.8194
Å
Cell b
6.8194
Å
Cell c
5.3463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Te3
Cd
5.00 · 62.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3082
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-14.3205
eV
Raw total energy
-14.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
2.3766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_147_spg65

Decomposition

CdTe Cd

Computed at

2023-03-18 17:12:41.923779

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: agm005491014).

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 agm005491014
data_agm005491014
_cell_length_a     6.81935
_cell_length_b     6.81935
_cell_length_c     5.34627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.63863
_cell_volume       220.25062
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.28153 0.28153 0.50000 1.00000
  Cd5 Cd 0.71847 0.71847 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.81033 0.18967 0.50000 1.00000
  Te3 Te 0.18967 0.81033 0.50000 1.00000
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