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Ga(SeO3)2

Alexandria ALEX

Alex-ID: agm005686165 · Space group: R3 (#146)

Basic Information

Formula
Ga(SeO3)2
Alex-ID
agm005686165
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
137.14
ų
Cell a
4.9885
Å
Cell b
4.9885
Å
Cell c
6.9850
Å
α angle
69.08
°
β angle
69.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(SeO3)2
Ga
1.00 · 11.1%
Se
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-1.3178
eV/atom
Corrected total energy
-51.6199
eV
Raw total energy
-47.4061
eV

Electronic Structure

Indirect band gap
0.2551
eV
Direct band gap
0.4538
eV
DOS at Fermi level
1.0535
Total magnetisation
1.0249
μB

Additional Information

Prototype ID

AB2C6_975_spg146

Decomposition

Ga2(SeO4)3 Ga2Se4O11 SeO2

Computed at

2023-07-09 01:02:28.679797

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: agm005686165).

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 agm005686165
data_agm005686165
_cell_length_a     4.98850
_cell_length_b     4.98850
_cell_length_c     6.98501
_cell_angle_alpha  69.07865
_cell_angle_beta   69.07866
_cell_angle_gamma  59.99999
_cell_volume       137.14288
_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 0.66697 0.66697 0.99908 1.00000
  Se1 Se 0.23731 0.23731 0.28806 1.00000
  Se2 Se 0.42952 0.42952 0.71143 1.00000
  O1 O 0.57598 0.29641 0.18796 1.00000
  O2 O 0.29641 0.93965 0.18796 1.00000
  O3 O 0.93965 0.57598 0.18796 1.00000
  O4 O 0.41988 0.70258 0.81154 1.00000
  O5 O 0.70258 0.06599 0.81154 1.00000
  O6 O 0.06599 0.41988 0.81154 1.00000
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