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O2

Alexandria ALEX

Alex-ID: agm077786271 · Space group: P1 (#1)

Basic Information

Formula
O2
Alex-ID
agm077786271
Elements
1
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.43
ų
Cell a
5.3793
Å
Cell b
5.4348
Å
Cell c
11.1223
Å
α angle
92.57
°
β angle
87.81
°
γ angle
88.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
O2
O
16.00 · 100.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-78.9833
eV
Raw total energy
-78.9833
eV

Electronic Structure

Indirect band gap
1.6080
eV
Direct band gap
1.6080
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A_115_spg62

Decomposition

O2

Computed at

2025-01-12 22:27:14

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: agm077786271).

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 agm077786271
data_agm077786271
_cell_length_a     5.37930
_cell_length_b     5.43478
_cell_length_c     11.12231
_cell_angle_alpha  92.56730
_cell_angle_beta   87.81280
_cell_angle_gamma  88.24605
_cell_volume       324.43084
_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 0.19067 0.31843 0.77146 1.00000
  O2 O 0.60463 0.32376 0.10297 1.00000
  O3 O 0.68091 0.94967 0.84580 1.00000
  O4 O 0.06415 0.81258 0.09463 1.00000
  O5 O 0.68823 0.27414 0.59772 1.00000
  O6 O 0.09730 0.79995 0.60414 1.00000
  O7 O 0.70912 0.88839 0.34634 1.00000
  O8 O 0.20169 0.39294 0.35531 1.00000
  O9 O 0.14255 0.96446 0.02461 1.00000
  O10 O 0.05687 0.43849 0.84660 1.00000
  O11 O 0.64643 0.44238 0.52979 1.00000
  O12 O 0.54734 0.85588 0.27227 1.00000
  O13 O 0.19579 0.92421 0.52671 1.00000
  O14 O 0.05258 0.34821 0.27639 1.00000
  O15 O 0.56216 0.46114 0.02045 1.00000
  O16 O 0.55959 0.80537 0.78480 1.00000
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