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CsCrCoCl6

Alexandria ALEX

Alex-ID: agm005100353 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsCrCoCl6
Alex-ID
agm005100353
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
270.32
ų
Cell a
6.3054
Å
Cell b
6.2979
Å
Cell c
7.8636
Å
α angle
89.82
°
β angle
89.61
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrCoCl6
Cs
1.00 · 11.1%
Cr
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.5304
eV/atom
Corrected total energy
-38.9006
eV
Raw total energy
-38.9006
eV

Electronic Structure

Indirect band gap
0.4068
eV
Direct band gap
0.4114
eV
DOS at Fermi level
1.1879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs3Cr2Cl9 CrCl3 CoCl2

Computed at

2022-08-12 10:05:57.335803

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: agm005100353).

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 agm005100353
data_agm005100353
_cell_length_a     6.30545
_cell_length_b     6.29793
_cell_length_c     7.86364
_cell_angle_alpha  89.81524
_cell_angle_beta   89.61318
_cell_angle_gamma  59.95733
_cell_volume       270.31580
_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 0.00042 0.99907 0.99999 1.00000
  Cr1 Cr 0.66626 0.66729 0.50000 1.00000
  Co1 Co 0.33130 0.33738 0.49999 1.00000
  Cl1 Cl 0.99044 0.37519 0.32753 1.00000
  Cl2 Cl 0.38141 0.99114 0.67391 1.00000
  Cl3 Cl 0.63426 0.37532 0.67249 1.00000
  Cl4 Cl 0.99033 0.63187 0.67123 1.00000
  Cl5 Cl 0.37785 0.63175 0.32872 1.00000
  Cl6 Cl 0.62749 0.99104 0.32606 1.00000
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