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KCoCl3

Alexandria ALEX

Alex-ID: agm002142805 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KCoCl3
Alex-ID
agm002142805
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
463.59
ų
Cell a
6.8879
Å
Cell b
6.8885
Å
Cell c
9.7707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoCl3
K
4.00 · 20.0%
Co
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-1.4037
eV/atom
Corrected total energy
-76.0243
eV
Raw total energy
-76.0243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.7952
Total magnetisation
11.9753
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

CoCl2 K2CoCl4

Computed at

2017-04-15 05:45:57

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: agm002142805).

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 agm002142805
data_agm002142805
_cell_length_a     6.88788
_cell_length_b     6.88853
_cell_length_c     9.77069
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.59392
_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 0.99116 0.03900 0.25000 1.00000
  K2 K 0.49116 0.46100 0.75000 1.00000
  K3 K 0.50884 0.53900 0.25000 1.00000
  K4 K 0.00884 0.96100 0.75000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.05734 0.49896 0.25000 1.00000
  Cl2 Cl 0.55734 0.00104 0.75000 1.00000
  Cl3 Cl 0.44266 0.99896 0.25000 1.00000
  Cl4 Cl 0.94266 0.50104 0.75000 1.00000
  Cl5 Cl 0.71391 0.28590 0.02884 1.00000
  Cl6 Cl 0.21391 0.21410 0.97116 1.00000
  Cl7 Cl 0.78609 0.78590 0.47116 1.00000
  Cl8 Cl 0.28609 0.71410 0.52884 1.00000
  Cl9 Cl 0.28609 0.71410 0.97116 1.00000
  Cl10 Cl 0.78609 0.78590 0.02884 1.00000
  Cl11 Cl 0.21391 0.21410 0.52884 1.00000
  Cl12 Cl 0.71391 0.28590 0.47116 1.00000
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