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CoCl2

Alexandria ALEX

Alex-ID: agm076301533 · Space group: P-1 (#2)

Basic Information

Formula
CoCl2
Alex-ID
agm076301533
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
571.03
ų
Cell a
8.2430
Å
Cell b
9.0631
Å
Cell c
9.3860
Å
α angle
113.79
°
β angle
108.85
°
γ angle
99.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCl2
Co
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.9344
eV/atom
Corrected total energy
-74.6082
eV
Raw total energy
-74.6081
eV

Electronic Structure

Indirect band gap
0.1521
eV
Direct band gap
0.1825
eV
DOS at Fermi level
4.7872
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2_6123_spg148

Decomposition

CoCl2

Computed at

2025-02-28 13:37:27

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: agm076301533).

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 agm076301533
data_agm076301533
_cell_length_a     8.24298
_cell_length_b     9.06315
_cell_length_c     9.38599
_cell_angle_alpha  113.79180
_cell_angle_beta   108.85123
_cell_angle_gamma  99.44228
_cell_volume       571.02753
_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 0.39392 0.74231 0.16066 1.00000
  Co2 Co 0.60608 0.25769 0.83934 1.00000
  Co3 Co 0.78541 0.17458 0.47017 1.00000
  Co4 Co 0.21459 0.82542 0.52983 1.00000
  Co5 Co 0.72529 0.51079 0.30891 1.00000
  Co6 Co 0.27471 0.48921 0.69109 1.00000
  Cl1 Cl 0.24889 0.86841 0.31817 1.00000
  Cl2 Cl 0.55947 0.48845 0.82019 1.00000
  Cl3 Cl 0.37001 0.05613 0.79692 1.00000
  Cl4 Cl 0.44053 0.51155 0.17981 1.00000
  Cl5 Cl 0.75111 0.13159 0.68183 1.00000
  Cl6 Cl 0.92020 0.78250 0.48406 1.00000
  Cl7 Cl 0.30202 0.60065 0.52016 1.00000
  Cl8 Cl 0.62999 0.94387 0.20308 1.00000
  Cl9 Cl 0.81802 0.35896 0.11392 1.00000
  Cl10 Cl 0.18198 0.64104 0.88608 1.00000
  Cl11 Cl 0.07980 0.21750 0.51594 1.00000
  Cl12 Cl 0.69798 0.39935 0.47984 1.00000
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