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K(CoCl2)2

Alexandria ALEX

Alex-ID: agm096328183 · Space group: P1 (#1)

Basic Information

Formula
K(CoCl2)2
Alex-ID
agm096328183
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.48
ų
Cell a
4.4287
Å
Cell b
5.9322
Å
Cell c
8.2608
Å
α angle
78.06
°
β angle
76.90
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CoCl2)2
K
1.00 · 14.3%
Co
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-1.1342
eV/atom
Corrected total energy
-28.3049
eV
Raw total energy
-28.3049
eV

Electronic Structure

Indirect band gap
0.0701
eV
Direct band gap
0.1314
eV
DOS at Fermi level
2.2202
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

CoCl2 K2CoCl4 Co

Computed at

2025-04-10 16:29:58

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: agm096328183).

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 agm096328183
data_agm096328183
_cell_length_a     4.42867
_cell_length_b     5.93216
_cell_length_c     8.26083
_cell_angle_alpha  78.06289
_cell_angle_beta   76.89997
_cell_angle_gamma  72.64799
_cell_volume       199.48155
_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
  K1 K 0.27843 0.81539 0.12661 1.00000
  Co1 Co 0.75928 0.20606 0.77740 1.00000
  Co2 Co 0.87903 0.54273 0.64859 1.00000
  Cl1 Cl 0.61728 0.25976 0.04855 1.00000
  Cl2 Cl 0.31813 0.22757 0.66703 1.00000
  Cl3 Cl 0.72067 0.67567 0.40704 1.00000
  Cl4 Cl 0.92718 0.77282 0.82478 1.00000
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