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Ge(S3I)2

Alexandria ALEX

Alex-ID: agm005774533 · Space group: C2/m (#12)

Basic Information

Formula
Ge(S3I)2
Alex-ID
agm005774533
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.03
ų
Cell a
4.3741
Å
Cell b
8.3244
Å
Cell c
8.3574
Å
α angle
113.92
°
β angle
91.06
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(S3I)2
Ge
1.00 · 11.1%
S
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.4743
eV/atom
Corrected total energy
-36.7506
eV
Raw total energy
-32.7699
eV

Electronic Structure

Indirect band gap
1.5750
eV
Direct band gap
1.8118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_74_spg12

Decomposition

Ge2S3I2 Ge(S4I)4 GeI4

Computed at

2023-07-09 16:23:59.766239

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: agm005774533).

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 agm005774533
data_agm005774533
_cell_length_a     4.37406
_cell_length_b     8.32440
_cell_length_c     8.35743
_cell_angle_alpha  113.91819
_cell_angle_beta   91.06011
_cell_angle_gamma  90.96982
_cell_volume       278.02677
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91272 0.51145 0.27555 1.00000
  S2 S 0.08728 0.48855 0.72445 1.00000
  S3 S 0.85992 0.69412 0.69394 1.00000
  S4 S 0.91348 0.27409 0.51021 1.00000
  S5 S 0.08652 0.72591 0.48979 1.00000
  S6 S 0.14008 0.30588 0.30606 1.00000
  I1 I 0.50036 0.85132 0.14628 1.00000
  I2 I 0.49964 0.14868 0.85372 1.00000
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