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O2

Alexandria ALEX

Alex-ID: agm005236046 · Space group: P4_12_12 (#92)

Basic Information

Formula
O2
Alex-ID
agm005236046
Elements
1
Sites
12
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
183.68
ų
Cell a
5.2776
Å
Cell b
5.2776
Å
Cell c
6.5946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
O2
O
12.00 · 100.0%

Energy & Stability

Energy above hull
0.4570
eV/atom
Formation energy
0.4570
eV/atom
Corrected total energy
-54.0143
eV
Raw total energy
-54.0143
eV

Electronic Structure

Indirect band gap
1.3352
eV
Direct band gap
1.3619
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_337_spg92

Decomposition

O2

Computed at

2023-05-05 07:25:49.245818

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: agm005236046).

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 agm005236046
data_agm005236046
_cell_length_a     5.27759
_cell_length_b     5.27759
_cell_length_c     6.59460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.67882
_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
  O1 O 0.56546 0.27608 0.53421 1.00000
  O2 O 0.43454 0.72392 0.03421 1.00000
  O3 O 0.77608 0.93454 0.28421 1.00000
  O4 O 0.22392 0.06546 0.78421 1.00000
  O5 O 0.72392 0.43454 0.96579 1.00000
  O6 O 0.27608 0.56546 0.46579 1.00000
  O7 O 0.93454 0.77608 0.71579 1.00000
  O8 O 0.06546 0.22392 0.21579 1.00000
  O9 O 0.99011 0.00989 0.75000 1.00000
  O10 O 0.00989 0.99011 0.25000 1.00000
  O11 O 0.50989 0.50989 0.50000 1.00000
  O12 O 0.49011 0.49011 0.00000 1.00000
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