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Cs2Ru3S4

Alexandria ALEX

Alex-ID: agm002183641 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Ru3S4
Alex-ID
agm002183641
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
239.37
ų
Cell a
5.9173
Å
Cell b
5.9173
Å
Cell c
8.4114
Å
α angle
100.23
°
β angle
100.23
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ru3S4
Cs
2.00 · 22.2%
Ru
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.8369
eV/atom
Corrected total energy
-53.5824
eV
Raw total energy
-50.9286
eV

Electronic Structure

Indirect band gap
0.1847
eV
Direct band gap
0.2583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_36_spg69

Decomposition

CsRu2S3 Cs(RuS)2 CsS

Computed at

2018-09-14 07:33:06

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: agm002183641).

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 agm002183641
data_agm002183641
_cell_length_a     5.91732
_cell_length_b     5.91732
_cell_length_c     8.41141
_cell_angle_alpha  100.22664
_cell_angle_beta   100.22664
_cell_angle_gamma  119.68291
_cell_volume       239.36526
_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 0.65562 0.65562 0.31125 1.00000
  Cs2 Cs 0.34438 0.34438 0.68875 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  S1 S 0.73300 0.06663 0.79960 1.00000
  S2 S 0.06663 0.73300 0.79960 1.00000
  S3 S 0.26700 0.93337 0.20040 1.00000
  S4 S 0.93337 0.26700 0.20040 1.00000
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