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GaSCl3

Alexandria ALEX

Alex-ID: agm005774228 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
GaSCl3
Alex-ID
agm005774228
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
697.27
ų
Cell a
10.3219
Å
Cell b
10.4294
Å
Cell c
6.8475
Å
α angle
104.02
°
β angle
93.53
°
γ angle
101.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSCl3
Ga
4.00 · 20.0%
S
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-1.0927
eV/atom
Corrected total energy
-65.5266
eV
Raw total energy
-62.8728
eV

Electronic Structure

Indirect band gap
0.1095
eV
Direct band gap
0.1095
eV
DOS at Fermi level
5.8771
Total magnetisation
1.5749
μB

Additional Information

Prototype ID

ABC3_8838_spg2

Decomposition

S8Cl GaS11 GaCl3

Computed at

2023-07-06 09:22:19.081541

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: agm005774228).

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 agm005774228
data_agm005774228
_cell_length_a     10.32187
_cell_length_b     10.42944
_cell_length_c     6.84746
_cell_angle_alpha  104.02181
_cell_angle_beta   93.52787
_cell_angle_gamma  101.09328
_cell_volume       697.26806
_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
  Ga1 Ga 0.70700 0.79708 0.16747 1.00000
  Ga2 Ga 0.29298 0.20292 0.83253 1.00000
  Ga3 Ga 0.66039 0.99469 0.06615 1.00000
  Ga4 Ga 0.33957 0.00531 0.93385 1.00000
  S1 S 0.03582 0.41407 0.50512 1.00000
  S2 S 0.49742 0.51524 0.63876 1.00000
  S3 S 0.96418 0.58593 0.49488 1.00000
  S4 S 0.50258 0.48476 0.36124 1.00000
  Cl1 Cl 0.48607 0.07564 0.24219 1.00000
  Cl2 Cl 0.20204 0.82131 0.94816 1.00000
  Cl3 Cl 0.51395 0.92436 0.75781 1.00000
  Cl4 Cl 0.79797 0.17870 0.05184 1.00000
  Cl5 Cl 0.18173 0.17115 0.53328 1.00000
  Cl6 Cl 0.21322 0.34890 0.06012 1.00000
  Cl7 Cl 0.81828 0.82885 0.46672 1.00000
  Cl8 Cl 0.78679 0.65110 0.93988 1.00000
  Cl9 Cl 0.50637 0.31747 0.81562 1.00000
  Cl10 Cl 0.90510 0.34114 0.67388 1.00000
  Cl11 Cl 0.49364 0.68253 0.18438 1.00000
  Cl12 Cl 0.09490 0.65886 0.32612 1.00000
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