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Ge(S4Br)2

Alexandria ALEX

Alex-ID: agm005963789 · Space group: C2/m (#12)

Basic Information

Formula
Ge(S4Br)2
Alex-ID
agm005963789
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.21
ų
Cell a
9.9632
Å
Cell b
9.1923
Å
Cell c
9.1923
Å
α angle
39.39
°
β angle
131.55
°
γ angle
131.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(S4Br)2
Ge
1.00 · 9.1%
S
8.00 · 72.7%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3810
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-44.1175
eV
Raw total energy
-38.8098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
3.0762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2180_spg12

Decomposition

GeS2 Ge2S3Br2 Ge(S4Br)4

Computed at

2023-09-30 12:17:46

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: agm005963789).

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 agm005963789
data_agm005963789
_cell_length_a     9.96325
_cell_length_b     9.19226
_cell_length_c     9.19225
_cell_angle_alpha  39.39478
_cell_angle_beta   131.54789
_cell_angle_gamma  131.54787
_cell_volume       379.21338
_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 0.02188 0.13550 0.61806 1.00000
  S2 S 0.97812 0.38194 0.86450 1.00000
  S3 S 0.80815 0.29358 0.29358 1.00000
  S4 S 0.19185 0.70642 0.70642 1.00000
  S5 S 0.02188 0.61806 0.13550 1.00000
  S6 S 0.97812 0.86450 0.38194 1.00000
  S7 S 0.23172 0.44235 0.44235 1.00000
  S8 S 0.76828 0.55765 0.55765 1.00000
  Br1 Br 0.31330 0.22281 0.22281 1.00000
  Br2 Br 0.68670 0.77719 0.77719 1.00000
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