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Cs(CoCl3)2

Alexandria ALEX

Alex-ID: agm005659331 · Space group: C2/c (#15)

Basic Information

Formula
Cs(CoCl3)2
Alex-ID
agm005659331
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
638.34
ų
Cell a
7.1427
Å
Cell b
10.0181
Å
Cell c
10.0181
Å
α angle
88.14
°
β angle
70.96
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CoCl3)2
Cs
2.00 · 11.1%
Co
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.2857
eV/atom
Corrected total energy
-68.3963
eV
Raw total energy
-68.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7578
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C6_770_spg15

Decomposition

Cs3(CoCl4)2 CoCl2 CoCl3

Computed at

2023-07-06 18:48:57.894224

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: agm005659331).

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 agm005659331
data_agm005659331
_cell_length_a     7.14271
_cell_length_b     10.01811
_cell_length_c     10.01811
_cell_angle_alpha  88.14159
_cell_angle_beta   70.95684
_cell_angle_gamma  70.95684
_cell_volume       638.34220
_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 0.25000 0.18715 0.81285 1.00000
  Cs2 Cs 0.75000 0.81285 0.18715 1.00000
  Co1 Co 0.20411 0.68620 0.76527 1.00000
  Co2 Co 0.29589 0.23473 0.31380 1.00000
  Co3 Co 0.79589 0.31380 0.23473 1.00000
  Co4 Co 0.70411 0.76527 0.68620 1.00000
  Cl1 Cl 0.52568 0.65196 0.60308 1.00000
  Cl2 Cl 0.97432 0.39692 0.34804 1.00000
  Cl3 Cl 0.47432 0.34804 0.39692 1.00000
  Cl4 Cl 0.02568 0.60308 0.65196 1.00000
  Cl5 Cl 0.73592 0.93406 0.54953 1.00000
  Cl6 Cl 0.76408 0.45047 0.06594 1.00000
  Cl7 Cl 0.26408 0.06594 0.45047 1.00000
  Cl8 Cl 0.23592 0.54953 0.93406 1.00000
  Cl9 Cl 0.02441 0.90859 0.82640 1.00000
  Cl10 Cl 0.47559 0.17360 0.09141 1.00000
  Cl11 Cl 0.97559 0.09141 0.17360 1.00000
  Cl12 Cl 0.52441 0.82640 0.90859 1.00000
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