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GeS5

Alexandria ALEX

Alex-ID: agm040648392 · Space group: P1 (#1)

Basic Information

Formula
GeS5
Alex-ID
agm040648392
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
174.50
ų
Cell a
3.6566
Å
Cell b
6.8599
Å
Cell c
7.4747
Å
α angle
104.96
°
β angle
104.69
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeS5
Ge
1.00 · 16.7%
S
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.6201
eV/atom
Corrected total energy
-28.9753
eV
Raw total energy
-25.6580
eV

Electronic Structure

Indirect band gap
1.3804
eV
Direct band gap
1.4402
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_38_spg12

Decomposition

GeS11 GeS2

Computed at

2025-01-29 14:52:14

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: agm040648392).

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 agm040648392
data_agm040648392
_cell_length_a     3.65655
_cell_length_b     6.85987
_cell_length_c     7.47469
_cell_angle_alpha  104.95867
_cell_angle_beta   104.69218
_cell_angle_gamma  91.08780
_cell_volume       174.49780
_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 0.53260 0.01175 0.62668 1.00000
  S1 S 0.38009 0.32569 0.60483 1.00000
  S2 S 0.39344 0.81695 0.31757 1.00000
  S3 S 0.11891 0.95774 0.79944 1.00000
  S4 S 0.36775 0.32136 0.32348 1.00000
  S5 S 0.70722 0.56650 0.32800 1.00000
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