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Cs2CuSCl6

Alexandria ALEX

Alex-ID: agm004472924 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2CuSCl6
Alex-ID
agm004472924
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.67
ų
Cell a
7.2540
Å
Cell b
7.2540
Å
Cell c
7.5800
Å
α angle
61.41
°
β angle
61.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuSCl6
Cs
2.00 · 20.0%
S
1.00 · 10.0%
Cu
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.3818
eV/atom
Corrected total energy
-31.3410
eV
Raw total energy
-30.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
4.7776
Total magnetisation
0.6857
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Cs2SCl6 Cs2CuCl4 CsCuCl3 SCl

Computed at

2023-03-26 23:08:51.064666

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: agm004472924).

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 agm004472924
data_agm004472924
_cell_length_a     7.25397
_cell_length_b     7.25397
_cell_length_c     7.58002
_cell_angle_alpha  61.41299
_cell_angle_beta   61.41299
_cell_angle_gamma  90.00000
_cell_volume       293.66887
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19467 0.19467 0.61067 1.00000
  Cl2 Cl 0.80533 0.80533 0.38933 1.00000
  Cl3 Cl 0.27184 0.27184 0.00000 1.00000
  Cl4 Cl 0.72816 0.72816 0.00000 1.00000
  Cl5 Cl 0.72816 0.27184 0.00000 1.00000
  Cl6 Cl 0.27184 0.72816 0.00000 1.00000
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