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Cs2SbCl5O

Alexandria ALEX

Alex-ID: agm005167643 · Space group: I4mm (#107)

Basic Information

Formula
Cs2SbCl5O
Alex-ID
agm005167643
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
292.57
ų
Cell a
7.5211
Å
Cell b
7.5211
Å
Cell c
7.5211
Å
α angle
87.04
°
β angle
121.72
°
γ angle
121.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbCl5O
Cs
2.00 · 22.2%
Sb
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.7432
eV/atom
Corrected total energy
-32.7517
eV
Raw total energy
-32.0494
eV

Electronic Structure

Indirect band gap
1.1927
eV
Direct band gap
1.1933
eV
DOS at Fermi level
-0.0082
Total magnetisation
0.1095
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

CsSbCl6 Cs2Sb4O11 CsCl

Computed at

2023-01-17 17:17:34.784282

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: agm005167643).

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 agm005167643
data_agm005167643
_cell_length_a     7.52109
_cell_length_b     7.52109
_cell_length_c     7.52109
_cell_angle_alpha  87.03745
_cell_angle_beta   121.72492
_cell_angle_gamma  121.72492
_cell_volume       292.56583
_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 0.50000 0.25093 0.75093 1.00000
  Cs2 Cs 0.50000 0.75093 0.25093 1.00000
  Sb1 Sb 0.00000 0.97819 0.97819 1.00000
  Cl1 Cl 0.47863 0.24041 0.24041 1.00000
  Cl2 Cl 0.52137 0.76178 0.76178 1.00000
  Cl3 Cl 1.00000 0.76178 0.24041 1.00000
  Cl4 Cl 1.00000 0.24041 0.76178 1.00000
  Cl5 Cl 0.00000 0.20815 0.20815 1.00000
  O1 O 0.00000 0.80746 0.80746 1.00000
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