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CoCl6

Alexandria ALEX

Alex-ID: agm005487269 · Space group: Cmmm (#65)

Basic Information

Formula
CoCl6
Alex-ID
agm005487269
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
297.62
ų
Cell a
6.2940
Å
Cell b
6.2940
Å
Cell c
7.8119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl6
Co
1.00 · 14.3%
Cl
6.00 · 85.7%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.6168
eV/atom
Corrected total energy
-18.9646
eV
Raw total energy
-18.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.8942
Total magnetisation
-2.0729
μB

Additional Information

Prototype ID

AB6_107_spg65

Decomposition

CoCl4 Co2Cl13

Computed at

2023-03-20 12:39:38.163951

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: agm005487269).

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 agm005487269
data_agm005487269
_cell_length_a     6.29403
_cell_length_b     6.29403
_cell_length_c     7.81189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.90258
_cell_volume       297.62266
_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
  Cl1 Cl 0.00000 0.00000 0.27453 1.00000
  Cl2 Cl 0.00000 0.00000 0.72547 1.00000
  Cl3 Cl 0.38717 0.13061 0.00000 1.00000
  Cl4 Cl 0.61283 0.86939 0.00000 1.00000
  Cl5 Cl 0.13061 0.38717 0.00000 1.00000
  Cl6 Cl 0.86939 0.61283 0.00000 1.00000
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