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Cs2GeRhS4

Alexandria ALEX

Alex-ID: agm004767337 · Space group: Fddd (#70)

Basic Information

Formula
Cs2GeRhS4
Alex-ID
agm004767337
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
519.93
ų
Cell a
6.6612
Å
Cell b
7.1542
Å
Cell c
12.7696
Å
α angle
83.03
°
β angle
74.88
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GeRhS4
Cs
4.00 · 25.0%
Ge
2.00 · 12.5%
Rh
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-1.0066
eV/atom
Corrected total energy
-76.4880
eV
Raw total energy
-71.1803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.7065
Total magnetisation
1.8321
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs2GeS3 GeRh2 Rh3S4 Cs4GeS4

Computed at

2023-01-30 17:41:22.889783

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: agm004767337).

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 agm004767337
data_agm004767337
_cell_length_a     6.66121
_cell_length_b     7.15419
_cell_length_c     12.76961
_cell_angle_alpha  83.02564
_cell_angle_beta   74.88111
_cell_angle_gamma  62.25442
_cell_volume       519.93263
_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 0.17931 1.00000 0.64137 1.00000
  Cs2 Cs 0.82069 0.00000 0.35863 1.00000
  Cs3 Cs 0.57069 0.50000 0.85863 1.00000
  Cs4 Cs 0.92931 0.50000 0.14137 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.27527 0.85638 0.10561 1.00000
  S2 S 0.23726 0.14362 0.89439 1.00000
  S3 S 0.86835 0.85638 0.89439 1.00000
  S4 S 0.61912 0.14362 0.10561 1.00000
  S5 S 0.47473 0.64362 0.39439 1.00000
  S6 S 0.51274 0.35638 0.60561 1.00000
  S7 S 0.88165 0.64362 0.60561 1.00000
  S8 S 0.13088 0.35638 0.39439 1.00000
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