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CsCrSbCl6

Alexandria ALEX

Alex-ID: agm005100151 · Space group: C2 (#5)

Basic Information

Formula
CsCrSbCl6
Alex-ID
agm005100151
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
319.81
ų
Cell a
6.8907
Å
Cell b
7.0408
Å
Cell c
7.6667
Å
α angle
92.99
°
β angle
91.60
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrSbCl6
Cs
1.00 · 11.1%
Cr
1.00 · 11.1%
Sb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.5622
eV/atom
Corrected total energy
-36.1854
eV
Raw total energy
-36.1854
eV

Electronic Structure

Indirect band gap
0.6972
eV
Direct band gap
0.7207
eV
DOS at Fermi level
-0.2099
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CrCl3 Cs3Sb2Cl9 Sb

Computed at

2022-08-12 13:36:31.703127

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: agm005100151).

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 agm005100151
data_agm005100151
_cell_length_a     6.89074
_cell_length_b     7.04082
_cell_length_c     7.66672
_cell_angle_alpha  92.98571
_cell_angle_beta   91.59542
_cell_angle_gamma  59.42560
_cell_volume       319.81273
_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 0.03370 0.98334 0.00053 1.00000
  Cr1 Cr 0.67671 0.66148 0.50030 1.00000
  Sb1 Sb 0.34728 0.32592 0.50011 1.00000
  Cl1 Cl 0.95898 0.40588 0.30230 1.00000
  Cl2 Cl 0.39267 0.97503 0.67054 1.00000
  Cl3 Cl 0.62087 0.35720 0.71164 1.00000
  Cl4 Cl 0.96047 0.63594 0.69718 1.00000
  Cl5 Cl 0.39138 0.63177 0.33015 1.00000
  Cl6 Cl 0.61770 0.02351 0.28716 1.00000
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