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KVCoCl6

Alexandria ALEX

Alex-ID: agm005100371 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KVCoCl6
Alex-ID
agm005100371
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
242.80
ų
Cell a
6.3187
Å
Cell b
6.3190
Å
Cell c
7.0200
Å
α angle
89.83
°
β angle
90.18
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVCoCl6
K
1.00 · 11.1%
V
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-38.8348
eV
Raw total energy
-38.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.0756
Total magnetisation
4.9147
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K2CoCl4 VCl3 CoCl2

Computed at

2022-08-14 01:34:32.592473

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: agm005100371).

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 agm005100371
data_agm005100371
_cell_length_a     6.31874
_cell_length_b     6.31902
_cell_length_c     7.01999
_cell_angle_alpha  89.82504
_cell_angle_beta   90.18296
_cell_angle_gamma  60.02500
_cell_volume       242.80005
_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 0.99954 0.99956 0.99999 1.00000
  V1 V 0.33330 0.33331 0.49999 1.00000
  Co1 Co 0.66730 0.66732 0.49999 1.00000
  Cl1 Cl 0.00579 0.36885 0.30459 1.00000
  Cl2 Cl 0.36880 0.00584 0.69538 1.00000
  Cl3 Cl 0.61955 0.37412 0.69780 1.00000
  Cl4 Cl 0.00624 0.62520 0.69378 1.00000
  Cl5 Cl 0.37408 0.61958 0.30219 1.00000
  Cl6 Cl 0.62515 0.00626 0.30621 1.00000
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