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CsCo(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882787 · Space group: C2/m (#12)

Basic Information

Formula
CsCo(CuCl4)2
Alex-ID
agm004882787
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.48
ų
Cell a
5.9108
Å
Cell b
5.9108
Å
Cell c
10.2302
Å
α angle
89.56
°
β angle
89.56
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo(CuCl4)2
Cs
1.00 · 8.3%
Co
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.1156
eV/atom
Corrected total energy
-39.7185
eV
Raw total energy
-39.7185
eV

Electronic Structure

Indirect band gap
0.0018
eV
Direct band gap
0.0273
eV
DOS at Fermi level
7.1480
Total magnetisation
2.0855
μB

Additional Information

Prototype ID

ABC2D8_445_spg12

Decomposition

CsCuCl3 CoCl3 CuCl2

Computed at

2022-12-19 18:57:02.879327

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: agm004882787).

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 agm004882787
data_agm004882787
_cell_length_a     5.91084
_cell_length_b     5.91084
_cell_length_c     10.23025
_cell_angle_alpha  89.55521
_cell_angle_beta   89.55521
_cell_angle_gamma  71.26875
_cell_volume       338.47885
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64411 0.64411 0.17980 1.00000
  Cu2 Cu 0.35589 0.35589 0.82020 1.00000
  Cl1 Cl 0.77358 0.22701 0.83935 1.00000
  Cl2 Cl 0.76434 0.76434 0.99364 1.00000
  Cl3 Cl 0.65541 0.65541 0.39286 1.00000
  Cl4 Cl 0.34459 0.34459 0.60714 1.00000
  Cl5 Cl 0.23566 0.23566 0.00636 1.00000
  Cl6 Cl 0.22701 0.77358 0.83935 1.00000
  Cl7 Cl 0.77299 0.22642 0.16065 1.00000
  Cl8 Cl 0.22642 0.77299 0.16065 1.00000
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