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CoCl

Alexandria ALEX

Alex-ID: agm005496638 · Space group: P2_13 (#198)

Basic Information

Formula
CoCl
Alex-ID
agm005496638
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
139.49
ų
Cell a
5.1862
Å
Cell b
5.1862
Å
Cell c
5.1862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl
Co
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5032
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-35.2141
eV
Raw total energy
-35.2141
eV

Electronic Structure

Indirect band gap
0.1473
eV
Direct band gap
0.3406
eV
DOS at Fermi level
1.6277
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

AB_1918_spg198

Decomposition

CoCl2 Co

Computed at

2023-03-18 17:49:35.394591

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: agm005496638).

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 agm005496638
data_agm005496638
_cell_length_a     5.18622
_cell_length_b     5.18622
_cell_length_c     5.18622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.49284
_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 0.46313 0.96313 0.53687 1.00000
  Co2 Co 0.03687 0.03687 0.03687 1.00000
  Co3 Co 0.53687 0.46313 0.96313 1.00000
  Co4 Co 0.96313 0.53687 0.46313 1.00000
  Cl1 Cl 0.21835 0.71835 0.78165 1.00000
  Cl2 Cl 0.28165 0.28165 0.28165 1.00000
  Cl3 Cl 0.78165 0.21835 0.71835 1.00000
  Cl4 Cl 0.71835 0.78165 0.21835 1.00000
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