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GeSF2

Alexandria ALEX

Alex-ID: agm005704553 · Space group: Pnna (#52)

Basic Information

Formula
GeSF2
Alex-ID
agm005704553
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
368.34
ų
Cell a
5.2393
Å
Cell b
5.7969
Å
Cell c
12.1278
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSF2
Ge
4.00 · 25.0%
S
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.9873
eV/atom
Corrected total energy
-78.1399
eV
Raw total energy
-75.4860
eV

Electronic Structure

Indirect band gap
3.0834
eV
Direct band gap
3.0834
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7706_spg52

Decomposition

GeF3 GeS11 GeS2

Computed at

2023-07-14 16:35:03.343617

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: agm005704553).

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 agm005704553
data_agm005704553
_cell_length_a     5.23931
_cell_length_b     5.79686
_cell_length_c     12.12775
_cell_angle_alpha  90.08228
_cell_angle_beta   90.00154
_cell_angle_gamma  90.00014
_cell_volume       368.33836
_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 0.00011 0.25000 0.33847 1.00000
  Ge2 Ge 0.99989 0.75000 0.66153 1.00000
  Ge3 Ge 0.50010 0.24999 0.16152 1.00000
  Ge4 Ge 0.49990 0.75001 0.83848 1.00000
  S1 S 0.74972 0.50281 0.74975 1.00000
  S2 S 0.25028 0.49719 0.25025 1.00000
  S3 S 0.24973 0.99719 0.75027 1.00000
  S4 S 0.75027 0.00281 0.24973 1.00000
  F1 F 0.31288 0.07173 0.07898 1.00000
  F2 F 0.68712 0.92827 0.92102 1.00000
  F3 F 0.81289 0.42828 0.42101 1.00000
  F4 F 0.18711 0.57172 0.57899 1.00000
  F5 F 0.31303 0.57175 0.92094 1.00000
  F6 F 0.68697 0.42825 0.07906 1.00000
  F7 F 0.81304 0.92825 0.57908 1.00000
  F8 F 0.18696 0.07175 0.42092 1.00000
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