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Ge4SeS3

Alexandria ALEX

Alex-ID: agm016455754 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Ge4SeS3
Alex-ID
agm016455754
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
360.31
ų
Cell a
5.6395
Å
Cell b
5.7559
Å
Cell c
11.0998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge4SeS3
Ge
8.00 · 50.0%
Se
2.00 · 12.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-76.1629
eV
Raw total energy
-72.1821
eV

Electronic Structure

Indirect band gap
1.1661
eV
Direct band gap
1.3246
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

GeSe GeS

Computed at

2024-10-28 17:24:04

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: agm016455754).

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 agm016455754
data_agm016455754
_cell_length_a     5.63951
_cell_length_b     5.75594
_cell_length_c     11.09978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.30590
_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 0.03270 0.21365 0.00000 1.00000
  Ge2 Ge 0.55779 0.78588 0.00000 1.00000
  Ge3 Ge 0.03271 0.78602 0.74692 1.00000
  Ge4 Ge 0.53271 0.21398 0.75308 1.00000
  Ge5 Ge 0.05779 0.21412 0.50000 1.00000
  Ge6 Ge 0.53270 0.78635 0.50000 1.00000
  Ge7 Ge 0.53271 0.21398 0.24692 1.00000
  Ge8 Ge 0.03271 0.78602 0.25308 1.00000
  Se1 Se 0.08558 0.75451 0.00000 1.00000
  Se2 Se 0.58558 0.24549 0.50000 1.00000
  S1 S 0.59272 0.21027 0.00000 1.00000
  S2 S 0.09053 0.20748 0.75070 1.00000
  S3 S 0.59053 0.79252 0.74930 1.00000
  S4 S 0.09272 0.78973 0.50000 1.00000
  S5 S 0.59053 0.79252 0.25070 1.00000
  S6 S 0.09053 0.20748 0.24930 1.00000
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