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HEAS Data Platform · Materials Science Database

KCoICl6

Alexandria ALEX

Alex-ID: agm005100207 · Space group: P1 (#1)

Basic Information

Formula
KCoICl6
Alex-ID
agm005100207
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
293.64
ų
Cell a
7.8095
Å
Cell b
7.8922
Å
Cell c
6.4744
Å
α angle
90.12
°
β angle
65.66
°
γ angle
57.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoICl6
K
1.00 · 11.1%
Co
1.00 · 11.1%
I
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.0596
eV/atom
Corrected total energy
-26.8359
eV
Raw total energy
-26.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
8.5325
Total magnetisation
1.0594
μB

Additional Information

Prototype ID

ABCD6_281_spg1

Decomposition

K3Co2Cl9 KICl4 CoCl3 I

Computed at

2022-12-21 19:33:27.071574

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: agm005100207).

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 agm005100207
data_agm005100207
_cell_length_a     7.80951
_cell_length_b     7.89223
_cell_length_c     6.47438
_cell_angle_alpha  90.11538
_cell_angle_beta   65.66390
_cell_angle_gamma  57.55571
_cell_volume       293.63810
_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 0.12540 0.90471 0.15258 1.00000
  Co1 Co 0.64243 0.68898 0.50748 1.00000
  I1 I 0.32671 0.23801 0.34659 1.00000
  Cl1 Cl 0.84297 0.40438 0.21546 1.00000
  Cl2 Cl 0.46303 0.98872 0.76768 1.00000
  Cl3 Cl 0.62750 0.51645 0.77314 1.00000
  Cl4 Cl 0.98571 0.62414 0.47131 1.00000
  Cl5 Cl 0.30279 0.77627 0.55909 1.00000
  Cl6 Cl 0.68321 0.85837 0.20658 1.00000
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