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CoCl7

Alexandria ALEX

Alex-ID: agm005496637 · Space group: Fm-3m (#225)

Basic Information

Formula
CoCl7
Alex-ID
agm005496637
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
164.62
ų
Cell a
6.1517
Å
Cell b
6.1517
Å
Cell c
6.1517
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl7
Co
1.00 · 12.5%
Cl
7.00 · 87.5%

Energy & Stability

Energy above hull
0.9733
eV/atom
Formation energy
0.2847
eV/atom
Corrected total energy
-13.6230
eV
Raw total energy
-13.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6551
Total magnetisation
4.8904
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Co2Cl13 Cl2

Computed at

2023-03-18 17:44:58.645972

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: agm005496637).

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 agm005496637
data_agm005496637
_cell_length_a     6.15174
_cell_length_b     6.15174
_cell_length_c     6.15174
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       164.61855
_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 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.50000 0.00000 1.00000
  Cl6 Cl 0.00000 0.50000 0.50000 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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