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GaAsO3

Alexandria ALEX

Alex-ID: agm005850005 · Space group: C2/m (#12)

Basic Information

Formula
GaAsO3
Alex-ID
agm005850005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.41
ų
Cell a
2.9257
Å
Cell b
5.2546
Å
Cell c
12.8384
Å
α angle
116.78
°
β angle
90.00
°
γ angle
106.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAsO3
Ga
2.00 · 20.0%
As
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-1.7719
eV/atom
Corrected total energy
-62.8255
eV
Raw total energy
-58.6118
eV

Electronic Structure

Indirect band gap
2.6370
eV
Direct band gap
2.8952
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8517_spg12

Decomposition

Ga2O3 As2O3

Computed at

2023-07-05 05:42:50.048286

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: agm005850005).

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 agm005850005
data_agm005850005
_cell_length_a     2.92570
_cell_length_b     5.25460
_cell_length_c     12.83840
_cell_angle_alpha  116.78209
_cell_angle_beta   89.99997
_cell_angle_gamma  106.16444
_cell_volume       167.41080
_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 0.62242 0.24484 0.92389 1.00000
  Ga2 Ga 0.37758 0.75516 0.07611 1.00000
  As1 As 0.93513 0.87026 0.64498 1.00000
  As2 As 0.06487 0.12974 0.35502 1.00000
  O1 O 0.31307 0.62613 0.62959 1.00000
  O2 O 0.68693 0.37387 0.37041 1.00000
  O3 O 0.83866 0.67732 0.96791 1.00000
  O4 O 0.16134 0.32268 0.03209 1.00000
  O5 O 0.03123 0.06246 0.80474 1.00000
  O6 O 0.96877 0.93754 0.19526 1.00000
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