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Cs2CrRhS4

Alexandria ALEX

Alex-ID: agm004770189 · Space group: Fddd (#70)

Basic Information

Formula
Cs2CrRhS4
Alex-ID
agm004770189
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
480.96
ų
Cell a
5.5289
Å
Cell b
7.5384
Å
Cell c
12.7082
Å
α angle
85.42
°
β angle
77.44
°
γ angle
68.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CrRhS4
Cs
4.00 · 25.0%
Cr
2.00 · 12.5%
Rh
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.1803
eV/atom
Corrected total energy
-89.2792
eV
Raw total energy
-83.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.3256
Total magnetisation
1.5762
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

CsCrS2 Cs3CrS4 Rh17S15 Rh3S4

Computed at

2023-01-30 13:43:40.182769

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: agm004770189).

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 agm004770189
data_agm004770189
_cell_length_a     5.52891
_cell_length_b     7.53836
_cell_length_c     12.70821
_cell_angle_alpha  85.42446
_cell_angle_beta   77.43582
_cell_angle_gamma  68.48663
_cell_volume       480.96402
_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 0.17646 0.00000 0.64708 1.00000
  Cs2 Cs 0.82354 1.00000 0.35292 1.00000
  Cs3 Cs 0.57354 0.50000 0.85292 1.00000
  Cs4 Cs 0.92646 0.50000 0.14708 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26516 0.82268 0.09966 1.00000
  S2 S 0.18749 0.17732 0.90034 1.00000
  S3 S 0.91217 0.82268 0.90034 1.00000
  S4 S 0.63518 0.17732 0.09966 1.00000
  S5 S 0.48484 0.67732 0.40034 1.00000
  S6 S 0.56251 0.32268 0.59966 1.00000
  S7 S 0.83783 0.67732 0.59966 1.00000
  S8 S 0.11482 0.32268 0.40034 1.00000
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