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Sr8GaO4

Alexandria ALEX

Alex-ID: agm097359746 · Space group: Cm (#8)

Basic Information

Formula
Sr8GaO4
Alex-ID
agm097359746
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
438.21
ų
Cell a
4.0410
Å
Cell b
10.8713
Å
Cell c
11.7671
Å
α angle
59.93
°
β angle
99.64
°
γ angle
100.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8GaO4
Sr
8.00 · 61.5%
Ga
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-1.8063
eV/atom
Corrected total energy
-59.8607
eV
Raw total energy
-57.0515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_148_spg12

Decomposition

Sr8Ga7 Sr SrO

Computed at

2025-06-17 21:55:33

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: agm097359746).

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 agm097359746
data_agm097359746
_cell_length_a     4.04098
_cell_length_b     10.87130
_cell_length_c     11.76709
_cell_angle_alpha  59.93115
_cell_angle_beta   99.64105
_cell_angle_gamma  100.40698
_cell_volume       438.20755
_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 0.06261 0.26248 0.01180 1.00000
  Sr2 Sr 0.41522 0.68493 0.30708 1.00000
  Sr3 Sr 0.59837 0.68004 0.67313 1.00000
  Sr4 Sr 0.24517 0.02933 0.61547 1.00000
  Sr5 Sr 0.61302 0.04264 0.32890 1.00000
  Sr6 Sr 0.73875 0.44882 0.18805 1.00000
  Sr7 Sr 0.93216 0.40776 0.61036 1.00000
  Sr8 Sr 0.85261 0.87074 0.98478 1.00000
  Ga1 Ga 0.41555 0.14265 0.84012 1.00000
  O1 O 0.85479 0.66838 0.19990 1.00000
  O2 O 0.62129 0.26363 0.13089 1.00000
  O3 O 0.47443 0.56162 0.54330 1.00000
  O4 O 0.67604 0.93699 0.56621 1.00000
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