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Cs(CoCl2)4

Alexandria ALEX

Alex-ID: agm097628074 · Space group: P1 (#1)

Basic Information

Formula
Cs(CoCl2)4
Alex-ID
agm097628074
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
379.67
ų
Cell a
3.8514
Å
Cell b
10.6563
Å
Cell c
9.8576
Å
α angle
107.35
°
β angle
88.54
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CoCl2)4
Cs
1.00 · 7.7%
Co
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-1.0499
eV/atom
Corrected total energy
-53.0315
eV
Raw total energy
-53.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
5.0703
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

Cs3(CoCl4)2 CoCl2 Co

Computed at

2025-06-12 19:54:04

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: agm097628074).

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 agm097628074
data_agm097628074
_cell_length_a     3.85141
_cell_length_b     10.65625
_cell_length_c     9.85765
_cell_angle_alpha  107.34977
_cell_angle_beta   88.54440
_cell_angle_gamma  100.38356
_cell_volume       379.66931
_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 0.68368 0.08392 0.04968 1.00000
  Co1 Co 0.98830 0.68637 0.96246 1.00000
  Co2 Co 0.21332 0.06980 0.51634 1.00000
  Co3 Co 0.33587 0.36727 0.88597 1.00000
  Co4 Co 0.01887 0.70216 0.57549 1.00000
  Cl1 Cl 0.75026 0.14037 0.43224 1.00000
  Cl2 Cl 0.23374 0.14631 0.75839 1.00000
  Cl3 Cl 0.04283 0.84653 0.44719 1.00000
  Cl4 Cl 0.88723 0.46347 0.82929 1.00000
  Cl5 Cl 0.31958 0.36143 0.10871 1.00000
  Cl6 Cl 0.45844 0.58059 0.53088 1.00000
  Cl7 Cl 0.50424 0.73439 0.08914 1.00000
  Cl8 Cl 0.06364 0.81739 0.81423 1.00000
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