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Ge4Ru4S3

Alexandria ALEX

Alex-ID: agm009909583 · Space group: Immm (#71)

Basic Information

Formula
Ge4Ru4S3
Alex-ID
agm009909583
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.12
ų
Cell a
18.2773
Å
Cell b
18.2773
Å
Cell c
3.5191
Å
α angle
84.48
°
β angle
84.48
°
γ angle
9.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge4Ru4S3
Ge
4.00 · 36.4%
Ru
4.00 · 36.4%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4809
eV/atom
Formation energy
-0.1307
eV/atom
Corrected total energy
-69.3926
eV
Raw total energy
-67.4022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.6201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_32_spg44

Decomposition

GeRuS Ge3Ru2 RuS2

Computed at

2024-04-06 15:06:08

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: agm009909583).

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 agm009909583
data_agm009909583
_cell_length_a     18.27731
_cell_length_b     18.27731
_cell_length_c     3.51906
_cell_angle_alpha  84.47793
_cell_angle_beta   84.47793
_cell_angle_gamma  9.10306
_cell_volume       185.12067
_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 0.27557 0.27557 0.22417 1.00000
  Ge2 Ge 0.08389 0.08389 0.91663 1.00000
  Ge3 Ge 0.91611 0.91611 0.08337 1.00000
  Ge4 Ge 0.72443 0.72443 0.77583 1.00000
  Ru1 Ru 0.83489 0.83489 0.16476 1.00000
  Ru2 Ru 0.45035 0.45035 0.54925 1.00000
  Ru3 Ru 0.54965 0.54965 0.45075 1.00000
  Ru4 Ru 0.16511 0.16511 0.83524 1.00000
  S1 S 0.35512 0.35512 0.64452 1.00000
  S2 S 0.64488 0.64488 0.35548 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
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