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Cs(ReS2)2

Alexandria ALEX

Alex-ID: agm003459031 · Space group: I4_1md (#109)

Basic Information

Formula
Cs(ReS2)2
Alex-ID
agm003459031
Elements
3
Sites
14
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
294.84
ų
Cell a
6.6790
Å
Cell b
6.6788
Å
Cell c
8.1188
Å
α angle
114.20
°
β angle
114.20
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ReS2)2
Cs
2.00 · 14.3%
Re
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5673
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-92.1444
eV
Raw total energy
-86.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.1157
Total magnetisation
1.6447
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

Cs4Re6S13 ReS2 Re

Computed at

2022-02-19 23:18:18.121740

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: agm003459031).

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 agm003459031
data_agm003459031
_cell_length_a     6.67900
_cell_length_b     6.67881
_cell_length_c     8.11882
_cell_angle_alpha  114.19718
_cell_angle_beta   114.19898
_cell_angle_gamma  90.20097
_cell_volume       294.84250
_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 0.26181 0.76181 0.52351 1.00000
  Cs2 Cs 0.01177 0.01180 0.02350 1.00000
  Re1 Re 0.67573 0.36992 0.73964 1.00000
  Re2 Re 0.61971 0.81389 0.23960 1.00000
  Re3 Re 0.61992 0.42572 0.23962 1.00000
  Re4 Re 0.06390 0.36971 0.73963 1.00000
  S1 S 0.90608 0.18805 0.37636 1.00000
  S2 S 0.28225 0.55980 0.12227 1.00000
  S3 S 0.81247 0.59001 0.62224 1.00000
  S4 S 0.80978 0.03221 0.62224 1.00000
  S5 S 0.47025 0.18827 0.37637 1.00000
  S6 S 0.43827 0.22027 0.87639 1.00000
  S7 S 0.43804 0.65605 0.87635 1.00000
  S8 S 0.84001 0.56248 0.12227 1.00000
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