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GaSiCl

Alexandria ALEX

Alex-ID: agm002020862 · Space group: R3m (#160)

Basic Information

Formula
GaSiCl
Alex-ID
agm002020862
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
284.32
ų
Cell a
12.0171
Å
Cell b
3.7210
Å
Cell c
6.4713
Å
α angle
90.00
°
β angle
100.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSiCl
Si
4.00 · 33.3%
Ga
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-45.1875
eV
Raw total energy
-45.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0779
eV
DOS at Fermi level
3.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6428_spg160

Decomposition

SiCl4 Ga Si

Computed at

2021-11-15 09:00:41

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: agm002020862).

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 agm002020862
data_agm002020862
_cell_length_a     12.01707
_cell_length_b     3.72096
_cell_length_c     6.47127
_cell_angle_alpha  90.00000
_cell_angle_beta   100.70822
_cell_angle_gamma  90.00000
_cell_volume       284.32384
_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
  Si1 Si 0.48644 0.00000 0.39080 1.00000
  Si2 Si 0.48644 0.50000 0.89080 1.00000
  Si3 Si 0.40283 0.00000 0.02884 1.00000
  Si4 Si 0.40283 0.50000 0.52884 1.00000
  Ga1 Ga 0.09526 0.00000 0.91901 1.00000
  Ga2 Ga 0.09526 0.50000 0.41901 1.00000
  Ga3 Ga 0.25688 0.00000 0.64668 1.00000
  Ga4 Ga 0.25688 0.50000 0.14668 1.00000
  Cl1 Cl 0.66150 0.00000 0.44968 1.00000
  Cl2 Cl 0.66150 0.50000 0.94968 1.00000
  Cl3 Cl 0.96309 0.00000 0.20870 1.00000
  Cl4 Cl 0.96309 0.50000 0.70870 1.00000
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