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CoCl2

Alexandria ALEX

Alex-ID: agm005437693 · Space group: I4_1/amd (#141)

Basic Information

Formula
CoCl2
Alex-ID
agm005437693
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
136.29
ų
Cell a
14.4221
Å
Cell b
14.4221
Å
Cell c
14.4221
Å
α angle
167.69
°
β angle
167.69
°
γ angle
17.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl2
Co
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4255
eV/atom
Formation energy
-0.5294
eV/atom
Corrected total energy
-22.4393
eV
Raw total energy
-22.4393
eV

Electronic Structure

Indirect band gap
0.1992
eV
Direct band gap
0.2546
eV
DOS at Fermi level
1.4576
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

CoCl2

Computed at

2023-03-22 18:03:17.385040

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: agm005437693).

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 agm005437693
data_agm005437693
_cell_length_a     14.42212
_cell_length_b     14.42212
_cell_length_c     14.42212
_cell_angle_alpha  167.69265
_cell_angle_beta   167.69265
_cell_angle_gamma  17.43902
_cell_volume       136.28626
_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
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.55195 0.55195 0.00000 1.00000
  Cl2 Cl 0.19805 0.69805 0.50000 1.00000
  Cl3 Cl 0.44805 0.44805 0.00000 1.00000
  Cl4 Cl 0.30195 0.80195 0.50000 1.00000
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