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Ge2Rh5S2

Alexandria ALEX

Alex-ID: agm009896068 · Space group: Cmce (#64)

Basic Information

Formula
Ge2Rh5S2
Alex-ID
agm009896068
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
275.66
ų
Cell a
6.5525
Å
Cell b
6.5525
Å
Cell c
7.1949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Rh5S2
Ge
4.00 · 22.2%
Rh
10.00 · 55.6%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2937
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-114.5466
eV
Raw total energy
-111.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Rh3S4 Ge2Rh3 GeRh2

Computed at

2024-04-06 15:06:19

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: agm009896068).

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 agm009896068
data_agm009896068
_cell_length_a     6.55255
_cell_length_b     6.55255
_cell_length_c     7.19489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.83323
_cell_volume       275.65580
_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
  Ge1 Ge 0.35039 0.35039 0.64351 1.00000
  Ge2 Ge 0.64961 0.64961 0.35649 1.00000
  Ge3 Ge 0.14961 0.14961 0.14351 1.00000
  Ge4 Ge 0.85039 0.85039 0.85649 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.01748 0.27672 0.85043 1.00000
  Rh4 Rh 0.72328 0.98252 0.14957 1.00000
  Rh5 Rh 0.22328 0.48252 0.35043 1.00000
  Rh6 Rh 0.51748 0.77672 0.64957 1.00000
  Rh7 Rh 0.98252 0.72328 0.14957 1.00000
  Rh8 Rh 0.27672 0.01748 0.85043 1.00000
  Rh9 Rh 0.77672 0.51748 0.64957 1.00000
  Rh10 Rh 0.48252 0.22328 0.35043 1.00000
  S1 S 0.29326 0.70674 0.00000 1.00000
  S2 S 0.79326 0.20674 0.50000 1.00000
  S3 S 0.70674 0.29326 0.00000 1.00000
  S4 S 0.20674 0.79326 0.50000 1.00000
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