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Sr3(GaO3)2

Alexandria ALEX

Alex-ID: agm003347409 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3(GaO3)2
Alex-ID
agm003347409
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.00
ų
Cell a
3.9010
Å
Cell b
3.9010
Å
Cell c
10.5522
Å
α angle
100.65
°
β angle
100.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(GaO3)2
Sr
3.00 · 27.3%
Ga
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-2.7730
eV/atom
Corrected total energy
-71.3790
eV
Raw total energy
-67.1652
eV

Electronic Structure

Indirect band gap
1.0733
eV
Direct band gap
1.8282
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_179_spg139

Decomposition

Sr3Ga4O9 SrO

Computed at

2022-02-02 18:29:51.483813

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: agm003347409).

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 agm003347409
data_agm003347409
_cell_length_a     3.90096
_cell_length_b     3.90096
_cell_length_c     10.55225
_cell_angle_alpha  100.65182
_cell_angle_beta   100.65182
_cell_angle_gamma  90.00000
_cell_volume       154.99535
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.81832 0.81832 0.63664 1.00000
  Sr3 Sr 0.18168 0.18168 0.36336 1.00000
  Ga1 Ga 0.39573 0.39573 0.79147 1.00000
  Ga2 Ga 0.60427 0.60427 0.20853 1.00000
  O1 O 0.08434 0.58434 0.16869 1.00000
  O2 O 0.58434 0.08434 0.16869 1.00000
  O3 O 0.91566 0.41566 0.83131 1.00000
  O4 O 0.41566 0.91566 0.83131 1.00000
  O5 O 0.69685 0.69685 0.39370 1.00000
  O6 O 0.30315 0.30315 0.60630 1.00000
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