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CdCo2Te

Alexandria ALEX

Alex-ID: agm002817232 · Space group: I-42d (#122)

Basic Information

Formula
CdCo2Te
Alex-ID
agm002817232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.38
ų
Cell a
6.9314
Å
Cell b
6.9314
Å
Cell c
5.7275
Å
α angle
52.76
°
β angle
52.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCo2Te
Te
2.00 · 25.0%
Co
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8276
eV/atom
Formation energy
0.5990
eV/atom
Corrected total energy
-31.8336
eV
Raw total energy
-31.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Co CdTe

Computed at

2017-01-10 20:44:13

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: agm002817232).

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 agm002817232
data_agm002817232
_cell_length_a     6.93139
_cell_length_b     6.93139
_cell_length_c     5.72755
_cell_angle_alpha  52.76453
_cell_angle_beta   52.76453
_cell_angle_gamma  90.00000
_cell_volume       142.38215
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.65824 0.12500 0.25000 1.00000
  Co2 Co 0.09176 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.34176 0.75000 1.00000
  Co4 Co 0.87500 0.90824 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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