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GeS7

Alexandria ALEX

Alex-ID: agm052391748 · Space group: P1 (#1)

Basic Information

Formula
GeS7
Alex-ID
agm052391748
Elements
2
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.90
ų
Cell a
5.4462
Å
Cell b
6.8187
Å
Cell c
7.5409
Å
α angle
112.64
°
β angle
103.78
°
γ angle
86.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeS7
Ge
1.00 · 12.5%
S
7.00 · 87.5%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.5057
eV/atom
Corrected total energy
-37.5553
eV
Raw total energy
-32.9111
eV

Electronic Structure

Indirect band gap
1.4808
eV
Direct band gap
1.5112
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_139_spg12

Decomposition

GeS11 GeS2

Computed at

2024-12-08 01:25:50

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: agm052391748).

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 agm052391748
data_agm052391748
_cell_length_a     5.44621
_cell_length_b     6.81874
_cell_length_c     7.54092
_cell_angle_alpha  112.63544
_cell_angle_beta   103.77571
_cell_angle_gamma  86.43699
_cell_volume       250.90019
_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 0.94913 0.02067 0.91543 1.00000
  S1 S 0.74181 0.86338 0.57899 1.00000
  S2 S 0.18645 0.06955 0.46060 1.00000
  S3 S 0.05609 0.38045 0.89466 1.00000
  S4 S 0.60456 0.17805 0.07447 1.00000
  S5 S 0.44152 0.42736 0.00708 1.00000
  S6 S 0.07768 0.78189 0.50611 1.00000
  S7 S 0.94276 0.27863 0.56267 1.00000
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