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Ga3Si

Alexandria ALEX

Alex-ID: agm005488428 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ga3Si
Alex-ID
agm005488428
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
142.95
ų
Cell a
5.8190
Å
Cell b
5.8190
Å
Cell c
4.8749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Si
Ga
6.00 · 75.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
0.1990
eV/atom
Corrected total energy
-27.4302
eV
Raw total energy
-27.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Si Ga

Computed at

2023-03-19 04:17:00.415524

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: agm005488428).

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 agm005488428
data_agm005488428
_cell_length_a     5.81900
_cell_length_b     5.81900
_cell_length_c     4.87486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.95167
_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 0.16887 0.33774 0.25000 1.00000
  Ga2 Ga 0.66226 0.83113 0.25000 1.00000
  Ga3 Ga 0.16887 0.83113 0.25000 1.00000
  Ga4 Ga 0.83113 0.66226 0.75000 1.00000
  Ga5 Ga 0.33774 0.16887 0.75000 1.00000
  Ga6 Ga 0.83113 0.16887 0.75000 1.00000
  Si1 Si 0.33333 0.66667 0.75000 1.00000
  Si2 Si 0.66667 0.33333 0.25000 1.00000
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