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Cs2VRhS4

Alexandria ALEX

Alex-ID: agm004770187 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2VRhS4
Alex-ID
agm004770187
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
497.71
ų
Cell a
5.6447
Å
Cell b
7.5932
Å
Cell c
12.8227
Å
α angle
85.31
°
β angle
77.28
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VRhS4
Cs
4.00 · 25.0%
V
2.00 · 12.5%
Rh
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.3133
eV/atom
Corrected total energy
-90.3985
eV
Raw total energy
-85.0908
eV

Electronic Structure

Indirect band gap
0.1925
eV
Direct band gap
0.2847
eV
DOS at Fermi level
2.2210
Total magnetisation
4.0809
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Cs2VS3 Rh17S15 Rh3S4

Computed at

2023-01-31 06:40:38.360052

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: agm004770187).

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 agm004770187
data_agm004770187
_cell_length_a     5.64467
_cell_length_b     7.59318
_cell_length_c     12.82273
_cell_angle_alpha  85.30731
_cell_angle_beta   77.28484
_cell_angle_gamma  68.17988
_cell_volume       497.70718
_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 0.17632 0.00000 0.64736 1.00000
  Cs2 Cs 0.82368 1.00000 0.35264 1.00000
  Cs3 Cs 0.57368 0.50000 0.85264 1.00000
  Cs4 Cs 0.92632 0.50000 0.14736 1.00000
  V1 V 0.75000 0.50000 0.50000 1.00000
  V2 V 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 0.26966 0.82069 0.09990 1.00000
  S2 S 0.19025 0.17931 0.90010 1.00000
  S3 S 0.90965 0.82069 0.90010 1.00000
  S4 S 0.63044 0.17931 0.09990 1.00000
  S5 S 0.48034 0.67931 0.40010 1.00000
  S6 S 0.55975 0.32069 0.59990 1.00000
  S7 S 0.84035 0.67931 0.59990 1.00000
  S8 S 0.11956 0.32069 0.40010 1.00000
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