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GeSCl2

Alexandria ALEX

Alex-ID: agm005704574 · Space group: Pnna (#52)

Basic Information

Formula
GeSCl2
Alex-ID
agm005704574
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
585.61
ų
Cell a
5.5062
Å
Cell b
6.4190
Å
Cell c
16.5687
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSCl2
Ge
4.00 · 25.0%
S
4.00 · 25.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.1641
eV/atom
Corrected total energy
-63.6348
eV
Raw total energy
-60.9810
eV

Electronic Structure

Indirect band gap
3.1160
eV
Direct band gap
3.1842
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2_7706_spg52

Decomposition

GeCl4 GeS2

Computed at

2023-07-14 17:59:35.591954

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: agm005704574).

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 agm005704574
data_agm005704574
_cell_length_a     5.50622
_cell_length_b     6.41896
_cell_length_c     16.56866
_cell_angle_alpha  89.97158
_cell_angle_beta   89.99789
_cell_angle_gamma  90.01825
_cell_volume       585.60636
_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 0.00155 0.25002 0.31825 1.00000
  Ge2 Ge 0.99845 0.74998 0.68175 1.00000
  Ge3 Ge 0.50156 0.24999 0.18175 1.00000
  Ge4 Ge 0.49844 0.75001 0.81825 1.00000
  S1 S 0.74835 0.53985 0.75004 1.00000
  S2 S 0.25165 0.46015 0.24996 1.00000
  S3 S 0.24854 0.96014 0.74996 1.00000
  S4 S 0.75146 0.03986 0.25004 1.00000
  Cl1 Cl 0.31053 0.03115 0.10656 1.00000
  Cl2 Cl 0.68947 0.96885 0.89344 1.00000
  Cl3 Cl 0.81071 0.46887 0.39343 1.00000
  Cl4 Cl 0.18929 0.53113 0.60657 1.00000
  Cl5 Cl 0.30768 0.53122 0.89362 1.00000
  Cl6 Cl 0.69232 0.46878 0.10638 1.00000
  Cl7 Cl 0.80791 0.96879 0.60639 1.00000
  Cl8 Cl 0.19209 0.03121 0.39361 1.00000
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