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K(CoCl3)2

Alexandria ALEX

Alex-ID: agm005659344 · Space group: C2/c (#15)

Basic Information

Formula
K(CoCl3)2
Alex-ID
agm005659344
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
587.32
ų
Cell a
6.3494
Å
Cell b
9.6635
Å
Cell c
9.6635
Å
α angle
91.42
°
β angle
84.59
°
γ angle
84.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CoCl3)2
K
2.00 · 11.1%
Co
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.2591
eV/atom
Corrected total energy
-68.4089
eV
Raw total energy
-68.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
18.0940
Total magnetisation
14.0003
μB

Additional Information

Prototype ID

AB2C6_831_spg15

Decomposition

CoCl2 K2CoCl4 CoCl3

Computed at

2023-07-06 19:18:40.248958

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: agm005659344).

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 agm005659344
data_agm005659344
_cell_length_a     6.34938
_cell_length_b     9.66350
_cell_length_c     9.66350
_cell_angle_alpha  91.42367
_cell_angle_beta   84.59270
_cell_angle_gamma  84.59270
_cell_volume       587.31940
_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 0.25000 0.12785 0.87215 1.00000
  K2 K 0.75000 0.87215 0.12785 1.00000
  Co1 Co 0.23575 0.63355 0.78509 1.00000
  Co2 Co 0.26425 0.21491 0.36645 1.00000
  Co3 Co 0.76425 0.36645 0.21491 1.00000
  Co4 Co 0.73575 0.78509 0.63355 1.00000
  Cl1 Cl 0.40934 0.72096 0.59776 1.00000
  Cl2 Cl 0.09066 0.40224 0.27904 1.00000
  Cl3 Cl 0.59066 0.27904 0.40224 1.00000
  Cl4 Cl 0.90934 0.59776 0.72096 1.00000
  Cl5 Cl 0.88996 0.82744 0.43300 1.00000
  Cl6 Cl 0.61004 0.56700 0.17256 1.00000
  Cl7 Cl 0.11004 0.17256 0.56700 1.00000
  Cl8 Cl 0.38996 0.43300 0.82744 1.00000
  Cl9 Cl 0.20406 0.79023 0.95578 1.00000
  Cl10 Cl 0.29594 0.04422 0.20977 1.00000
  Cl11 Cl 0.79594 0.20977 0.04422 1.00000
  Cl12 Cl 0.70406 0.95578 0.79023 1.00000
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