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KCoHCl6

Alexandria ALEX

Alex-ID: agm007666828 · Space group: P1 (#1)

Basic Information

Formula
KCoHCl6
Alex-ID
agm007666828
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
303.50
ų
Cell a
9.0066
Å
Cell b
5.2704
Å
Cell c
7.9839
Å
α angle
124.79
°
β angle
93.00
°
γ angle
98.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoHCl6
K
1.00 · 11.1%
Co
1.00 · 11.1%
H
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-1.1489
eV/atom
Corrected total energy
-29.3292
eV
Raw total energy
-29.3292
eV

Electronic Structure

Indirect band gap
0.1415
eV
Direct band gap
0.1700
eV
DOS at Fermi level
3.0318
Total magnetisation
4.9378
μB

Additional Information

Prototype ID

ABCD6_83_spg5

Decomposition

KH2Cl3 KCl3 CoCl3

Computed at

2024-03-21 11:48:11.260914

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: agm007666828).

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 agm007666828
data_agm007666828
_cell_length_a     9.00661
_cell_length_b     5.27044
_cell_length_c     7.98388
_cell_angle_alpha  124.79209
_cell_angle_beta   93.00305
_cell_angle_gamma  98.44685
_cell_volume       303.49837
_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 0.81333 0.14364 0.68733 1.00000
  Co1 Co 0.34086 0.09125 0.75933 1.00000
  H1 H 0.82721 0.15445 0.19345 1.00000
  Cl1 Cl 0.51343 0.51782 0.93461 1.00000
  Cl2 Cl 0.88736 0.89628 0.95051 1.00000
  Cl3 Cl 0.16465 0.12803 0.58475 1.00000
  Cl4 Cl 0.44221 0.70775 0.54679 1.00000
  Cl5 Cl 0.77149 0.34622 0.37786 1.00000
  Cl6 Cl 0.23965 0.01489 0.96531 1.00000
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