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Ge2PS6

Alexandria ALEX

Alex-ID: agm003499263 · Space group: Ibam (#72)

Basic Information

Formula
Ge2PS6
Alex-ID
agm003499263
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
463.61
ų
Cell a
5.8883
Å
Cell b
9.3833
Å
Cell c
9.3833
Å
α angle
90.71
°
β angle
71.67
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2PS6
Ge
4.00 · 22.2%
P
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.5974
eV/atom
Corrected total energy
-89.5712
eV
Raw total energy
-81.6096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
6.0521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

P4S9 P4S7 GeS2

Computed at

2022-03-10 14:24:44.675353

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: agm003499263).

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 agm003499263
data_agm003499263
_cell_length_a     5.88835
_cell_length_b     9.38331
_cell_length_c     9.38331
_cell_angle_alpha  90.70819
_cell_angle_beta   71.67182
_cell_angle_gamma  71.67182
_cell_volume       463.60847
_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 0.07225 0.66788 0.83171 1.00000
  Ge2 Ge 0.42775 0.16829 0.33212 1.00000
  Ge3 Ge 0.92775 0.33212 0.16829 1.00000
  Ge4 Ge 0.57225 0.83171 0.66788 1.00000
  P1 P 0.25000 0.25005 0.74995 1.00000
  P2 P 0.75000 0.74995 0.25005 1.00000
  S1 S 0.18676 0.83281 0.66655 1.00000
  S2 S 0.31324 0.33345 0.16719 1.00000
  S3 S 0.81324 0.16719 0.33345 1.00000
  S4 S 0.68676 0.66655 0.83281 1.00000
  S5 S 0.89219 0.76192 0.42299 1.00000
  S6 S 0.60781 0.57701 0.23808 1.00000
  S7 S 0.10781 0.23808 0.57701 1.00000
  S8 S 0.39219 0.42299 0.76192 1.00000
  S9 S 0.07739 0.73731 0.07663 1.00000
  S10 S 0.42261 0.92337 0.26269 1.00000
  S11 S 0.92261 0.26269 0.92337 1.00000
  S12 S 0.57739 0.07663 0.73731 1.00000
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