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Cs3(ReS4)2

Alexandria ALEX

Alex-ID: agm005646709 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(ReS4)2
Alex-ID
agm005646709
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
445.94
ų
Cell a
7.2315
Å
Cell b
7.2315
Å
Cell c
10.6977
Å
α angle
70.21
°
β angle
70.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(ReS4)2
Cs
3.00 · 23.1%
Re
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.1437
eV/atom
Corrected total energy
-75.3531
eV
Raw total energy
-70.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Cs2ReS4 Cs2S5 Cs4Re6S13

Computed at

2023-06-16 14:19:41.588275

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: agm005646709).

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 agm005646709
data_agm005646709
_cell_length_a     7.23151
_cell_length_b     7.23152
_cell_length_c     10.69770
_cell_angle_alpha  70.21108
_cell_angle_beta   70.21117
_cell_angle_gamma  60.00252
_cell_volume       445.94006
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.21100 0.21100 0.36666 1.00000
  Cs3 Cs 0.78900 0.78900 0.63334 1.00000
  Re1 Re 0.41064 0.41064 0.76790 1.00000
  Re2 Re 0.58936 0.58936 0.23210 1.00000
  S1 S 0.33711 0.33711 0.98736 1.00000
  S2 S 0.66289 0.66289 0.01264 1.00000
  S3 S 0.27256 0.76214 0.69288 1.00000
  S4 S 0.76214 0.27256 0.69288 1.00000
  S5 S 0.27268 0.27268 0.69252 1.00000
  S6 S 0.23786 0.72744 0.30712 1.00000
  S7 S 0.72744 0.23786 0.30712 1.00000
  S8 S 0.72732 0.72732 0.30748 1.00000
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