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CsCaCoCl6

Alexandria ALEX

Alex-ID: agm005100350 · Space group: P312 (#149)

Basic Information

Formula
CsCaCoCl6
Alex-ID
agm005100350
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
294.76
ų
Cell a
6.6691
Å
Cell b
6.6693
Å
Cell c
7.6525
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaCoCl6
Cs
1.00 · 11.1%
Ca
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.8729
eV/atom
Corrected total energy
-34.3614
eV
Raw total energy
-34.3614
eV

Electronic Structure

Indirect band gap
1.0809
eV
Direct band gap
1.0873
eV
DOS at Fermi level
-0.0686
Total magnetisation
-0.1625
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CoCl3 CsCaCl3

Computed at

2022-08-12 07:58:17.656898

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: agm005100350).

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 agm005100350
data_agm005100350
_cell_length_a     6.66914
_cell_length_b     6.66933
_cell_length_c     7.65252
_cell_angle_alpha  90.00520
_cell_angle_beta   90.00064
_cell_angle_gamma  59.99722
_cell_volume       294.76412
_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 0.99997 0.00001 0.99999 1.00000
  Ca1 Ca 0.66664 0.66667 0.49999 1.00000
  Co1 Co 0.33329 0.33335 0.49999 1.00000
  Cl1 Cl 0.05197 0.34283 0.32432 1.00000
  Cl2 Cl 0.34280 0.05199 0.67567 1.00000
  Cl3 Cl 0.60515 0.34283 0.67567 1.00000
  Cl4 Cl 0.05197 0.60518 0.67565 1.00000
  Cl5 Cl 0.34280 0.60519 0.32431 1.00000
  Cl6 Cl 0.60516 0.05201 0.32432 1.00000
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