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O2

Alexandria ALEX

Alex-ID: agm005495519 · Space group: C2/c (#15)

Basic Information

Formula
O2
Alex-ID
agm005495519
Elements
1
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
98.43
ų
Cell a
5.5694
Å
Cell b
5.5694
Å
Cell c
3.4122
Å
α angle
77.61
°
β angle
77.61
°
γ angle
99.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
O2
O
8.00 · 100.0%

Energy & Stability

Energy above hull
0.7571
eV/atom
Formation energy
0.7571
eV/atom
Corrected total energy
-33.6088
eV
Raw total energy
-33.6088
eV

Electronic Structure

Indirect band gap
1.1980
eV
Direct band gap
1.2277
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_333_spg15

Decomposition

O2

Computed at

2023-03-19 03:04:33.371719

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: agm005495519).

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 agm005495519
data_agm005495519
_cell_length_a     5.56939
_cell_length_b     5.56939
_cell_length_c     3.41222
_cell_angle_alpha  77.60942
_cell_angle_beta   77.60942
_cell_angle_gamma  99.59212
_cell_volume       98.42630
_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 0.11284 0.78018 0.64373 1.00000
  O2 O 0.21982 0.88716 0.85627 1.00000
  O3 O 0.88716 0.21982 0.35627 1.00000
  O4 O 0.78018 0.11284 0.14373 1.00000
  O5 O 0.77457 0.73942 0.80102 1.00000
  O6 O 0.26058 0.22543 0.69898 1.00000
  O7 O 0.22543 0.26058 0.19898 1.00000
  O8 O 0.73942 0.77457 0.30102 1.00000
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