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Co3(TeCl)2

Alexandria ALEX

Alex-ID: agm071005528 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Co3(TeCl)2
Alex-ID
agm071005528
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
630.87
ų
Cell a
8.5766
Å
Cell b
8.5766
Å
Cell c
8.5766
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(TeCl)2
Co
12.00 · 42.9%
Te
8.00 · 28.6%
Cl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-128.1597
eV
Raw total energy
-128.1597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
21.8399
Total magnetisation
11.7782
μB

Additional Information

Prototype ID

A2B2C3_3397_spg212

Decomposition

CoTe2 Co CoCl2

Computed at

2024-08-05 21:41:23.683831

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: agm071005528).

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 agm071005528
data_agm071005528
_cell_length_a     8.57655
_cell_length_b     8.57655
_cell_length_c     8.57655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       630.86765
_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
  Co1 Co 0.62500 0.49982 0.75018 1.00000
  Co2 Co 0.87500 0.50018 0.25018 1.00000
  Co3 Co 0.37500 0.99982 0.74982 1.00000
  Co4 Co 0.12500 0.00018 0.24982 1.00000
  Co5 Co 0.75018 0.62500 0.49982 1.00000
  Co6 Co 0.25018 0.87500 0.50018 1.00000
  Co7 Co 0.74982 0.37500 0.99982 1.00000
  Co8 Co 0.24982 0.12500 0.00018 1.00000
  Co9 Co 0.49982 0.75018 0.62500 1.00000
  Co10 Co 0.50018 0.25018 0.87500 1.00000
  Co11 Co 0.99982 0.74982 0.37500 1.00000
  Co12 Co 0.00018 0.24982 0.12500 1.00000
  Te1 Te 0.99297 0.99297 0.99297 1.00000
  Te2 Te 0.50703 0.00703 0.49297 1.00000
  Te3 Te 0.00703 0.49297 0.50703 1.00000
  Te4 Te 0.49297 0.50703 0.00703 1.00000
  Te5 Te 0.24297 0.74297 0.75703 1.00000
  Te6 Te 0.25703 0.25703 0.25703 1.00000
  Te7 Te 0.74297 0.75703 0.24297 1.00000
  Te8 Te 0.75703 0.24297 0.74297 1.00000
  Cl1 Cl 0.51052 0.51052 0.51052 1.00000
  Cl2 Cl 0.98948 0.48948 0.01052 1.00000
  Cl3 Cl 0.48948 0.01052 0.98948 1.00000
  Cl4 Cl 0.01052 0.98948 0.48948 1.00000
  Cl5 Cl 0.76052 0.26052 0.23948 1.00000
  Cl6 Cl 0.73948 0.73948 0.73948 1.00000
  Cl7 Cl 0.26052 0.23948 0.76052 1.00000
  Cl8 Cl 0.23948 0.76052 0.26052 1.00000
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