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CoTeCl6

Alexandria ALEX

Alex-ID: agm005807646 · Space group: C2/m (#12)

Basic Information

Formula
CoTeCl6
Alex-ID
agm005807646
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.47
ų
Cell a
6.2693
Å
Cell b
6.9958
Å
Cell c
6.9958
Å
α angle
126.74
°
β angle
98.08
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTeCl6
Co
1.00 · 12.5%
Te
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.9380
eV/atom
Corrected total energy
-25.2922
eV
Raw total energy
-25.2922
eV

Electronic Structure

Indirect band gap
0.1529
eV
Direct band gap
0.1842
eV
DOS at Fermi level
1.1199
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

TeCl4 CoCl2

Computed at

2023-07-24 17:35:24.952207

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: agm005807646).

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 agm005807646
data_agm005807646
_cell_length_a     6.26929
_cell_length_b     6.99576
_cell_length_c     6.99576
_cell_angle_alpha  126.74435
_cell_angle_beta   98.07561
_cell_angle_gamma  98.07561
_cell_volume       233.47237
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.76678 0.63170 0.90289 1.00000
  Cl2 Cl 0.76678 0.90289 0.63170 1.00000
  Cl3 Cl 0.23322 0.09711 0.36830 1.00000
  Cl4 Cl 0.23322 0.36830 0.09711 1.00000
  Cl5 Cl 0.75064 0.25013 0.25013 1.00000
  Cl6 Cl 0.24936 0.74987 0.74987 1.00000
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