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GaSi2N3

Alexandria ALEX

Alex-ID: agm005222935 · Space group: Cmc2_1 (#36)

Basic Information

Formula
GaSi2N3
Alex-ID
agm005222935
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
135.02
ų
Cell a
5.5505
Å
Cell b
5.5505
Å
Cell c
4.9191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSi2N3
Ga
2.00 · 16.7%
Si
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
-0.8039
eV/atom
Corrected total energy
-85.1119
eV
Raw total energy
-85.1119
eV

Electronic Structure

Indirect band gap
1.6252
eV
Direct band gap
1.9340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_120_spg36

Decomposition

Si3N4 Ga GaN

Computed at

2023-05-05 07:26:40.754305

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: agm005222935).

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 agm005222935
data_agm005222935
_cell_length_a     5.55046
_cell_length_b     5.55046
_cell_length_c     4.91913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.00836
_cell_volume       135.01925
_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 0.63405 0.63405 0.05546 1.00000
  Ga2 Ga 0.36595 0.36595 0.55546 1.00000
  Si1 Si 0.96142 0.31282 0.98227 1.00000
  Si2 Si 0.31282 0.96142 0.98227 1.00000
  Si3 Si 0.03858 0.68718 0.48227 1.00000
  Si4 Si 0.68718 0.03858 0.48227 1.00000
  N1 N 0.89042 0.35980 0.32259 1.00000
  N2 N 0.35980 0.89042 0.32259 1.00000
  N3 N 0.10958 0.64020 0.82259 1.00000
  N4 N 0.64020 0.10958 0.82259 1.00000
  N5 N 0.84262 0.84262 0.42281 1.00000
  N6 N 0.15738 0.15738 0.92281 1.00000
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