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Si2Ge2S5

Alexandria ALEX

Alex-ID: agm009955892 · Space group: P1 (#1)

Basic Information

Formula
Si2Ge2S5
Alex-ID
agm009955892
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
486.73
ų
Cell a
6.7982
Å
Cell b
6.7356
Å
Cell c
13.0171
Å
α angle
90.64
°
β angle
74.17
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Ge2S5
Si
4.00 · 22.2%
Ge
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.7321
eV/atom
Corrected total energy
-94.6129
eV
Raw total energy
-87.9783
eV

Electronic Structure

Indirect band gap
1.5868
eV
Direct band gap
1.5868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1922_spg1

Decomposition

GeS Ge SiS2

Computed at

2024-04-19 22:46:08.741589

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: agm009955892).

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 agm009955892
data_agm009955892
_cell_length_a     6.79820
_cell_length_b     6.73563
_cell_length_c     13.01709
_cell_angle_alpha  90.63796
_cell_angle_beta   74.17272
_cell_angle_gamma  59.63087
_cell_volume       486.73286
_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
  Si1 Si 0.88638 0.29836 0.12140 1.00000
  Si2 Si 0.99955 0.98150 0.63146 1.00000
  Si3 Si 0.37591 0.44227 0.21923 1.00000
  Si4 Si 0.26274 0.12631 0.72980 1.00000
  Ge1 Ge 0.66972 0.58692 0.67952 1.00000
  Ge2 Ge 0.37942 0.41715 0.70683 1.00000
  Ge3 Ge 0.27159 0.00695 0.14300 1.00000
  Ge4 Ge 0.70197 0.83877 0.17150 1.00000
  S1 S 0.10124 0.79562 0.22475 1.00000
  S2 S 0.08467 0.62775 0.62405 1.00000
  S3 S 0.18112 0.29140 0.29713 1.00000
  S4 S 0.65744 0.19905 0.06738 1.00000
  S5 S 0.44606 0.90541 0.82923 1.00000
  S6 S 0.34925 0.94504 0.56762 1.00000
  S7 S 0.95188 0.51937 0.02198 1.00000
  S8 S 0.62209 0.47823 0.28347 1.00000
  S9 S 0.73442 0.13336 0.55370 1.00000
  S10 S 0.87911 0.22393 0.78338 1.00000
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