Navigation

HEAS Data Platform · Materials Science Database

CsK2Co2Cl7

Alexandria ALEX

Alex-ID: agm033752887 · Space group: C2 (#5)

Basic Information

Formula
CsK2Co2Cl7
Alex-ID
agm033752887
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
409.54
ų
Cell a
6.8764
Å
Cell b
6.8722
Å
Cell c
10.4270
Å
α angle
91.35
°
β angle
111.54
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Co2Cl7
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Co
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.6379
eV/atom
Corrected total energy
-45.7400
eV
Raw total energy
-45.7400
eV

Electronic Structure

Indirect band gap
0.7576
eV
Direct band gap
0.7865
eV
DOS at Fermi level
-0.4705
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

CsKCoCl4 K2CoCl4 CoCl2

Computed at

2024-12-24 12:33:39

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: agm033752887).

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 agm033752887
data_agm033752887
_cell_length_a     6.87644
_cell_length_b     6.87220
_cell_length_c     10.42704
_cell_angle_alpha  91.35084
_cell_angle_beta   111.54007
_cell_angle_gamma  114.10249
_cell_volume       409.54286
_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
  Cs1 Cs 0.01509 0.51514 0.50005 1.00000
  K1 K 0.40817 0.70912 0.14654 1.00000
  K2 K 0.56709 0.26619 0.85602 1.00000
  Co1 Co 0.93269 0.90090 0.80527 1.00000
  Co2 Co 0.09213 0.12380 0.19417 1.00000
  Cl1 Cl 0.03181 0.03516 0.63159 1.00000
  Cl2 Cl 0.01270 0.61413 0.83857 1.00000
  Cl3 Cl 0.56819 0.80664 0.78171 1.00000
  Cl4 Cl 0.40087 0.39460 0.36910 1.00000
  Cl5 Cl 0.01639 0.78052 0.21460 1.00000
  Cl6 Cl 0.18188 0.18255 0.00044 1.00000
  Cl7 Cl 0.77298 0.17127 0.16194 1.00000
Get direct link