Navigation

HEAS Data Platform · Materials Science Database

GaSiO3

Alexandria ALEX

Alex-ID: agm003733148 · Space group: P-31m (#162)

Basic Information

Formula
GaSiO3
Alex-ID
agm003733148
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
118.09
ų
Cell a
4.7153
Å
Cell b
4.7147
Å
Cell c
6.1335
Å
α angle
89.97
°
β angle
89.98
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSiO3
Ga
2.00 · 20.0%
Si
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-2.6653
eV/atom
Corrected total energy
-73.3071
eV
Raw total energy
-69.0933
eV

Electronic Structure

Indirect band gap
3.5313
eV
Direct band gap
3.5313
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_398_spg162

Decomposition

SiO2 GaO

Computed at

2022-04-16 11:15:52.450901

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: agm003733148).

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 agm003733148
data_agm003733148
_cell_length_a     4.71529
_cell_length_b     4.71470
_cell_length_c     6.13350
_cell_angle_alpha  89.97429
_cell_angle_beta   89.98007
_cell_angle_gamma  60.00524
_cell_volume       118.09325
_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 0.49991 0.49983 0.80320 1.00000
  Ga2 Ga 0.50008 0.50017 0.19681 1.00000
  Si1 Si 0.83332 0.83334 0.50000 1.00000
  Si2 Si 0.16668 0.16666 0.50000 1.00000
  O1 O 0.86612 0.49993 0.66044 1.00000
  O2 O 0.13371 0.86614 0.66049 1.00000
  O3 O 0.49993 0.13362 0.66057 1.00000
  O4 O 0.13388 0.50007 0.33955 1.00000
  O5 O 0.86629 0.13386 0.33951 1.00000
  O6 O 0.50008 0.86638 0.33943 1.00000
Get direct link