Navigation

HEAS Data Platform · Materials Science Database

O2

Alexandria ALEX

Alex-ID: agm005507437 · Space group: P1 (#1)

Basic Information

Formula
O2
Alex-ID
agm005507437
Elements
1
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.80
ų
Cell a
4.8060
Å
Cell b
5.5723
Å
Cell c
7.0534
Å
α angle
88.46
°
β angle
90.76
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
O2
O
10.00 · 100.0%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
0.2725
eV/atom
Corrected total energy
-46.8573
eV
Raw total energy
-46.8573
eV

Electronic Structure

Indirect band gap
0.7106
eV
Direct band gap
0.7106
eV
DOS at Fermi level
-0.4130
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A_604_spg1

Decomposition

O2

Computed at

2023-03-21 00:55:44.991638

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: agm005507437).

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 agm005507437
data_agm005507437
_cell_length_a     4.80595
_cell_length_b     5.57229
_cell_length_c     7.05342
_cell_angle_alpha  88.45885
_cell_angle_beta   90.76002
_cell_angle_gamma  89.50396
_cell_volume       188.79941
_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 0.85432 0.59014 0.87949 1.00000
  O2 O 0.08017 0.47466 0.84653 1.00000
  O3 O 0.36582 0.91177 0.62437 1.00000
  O4 O 0.58651 0.03494 0.65218 1.00000
  O5 O 0.47494 0.85570 0.12951 1.00000
  O6 O 0.49413 0.06090 0.18855 1.00000
  O7 O 0.99328 0.43168 0.30851 1.00000
  O8 O 0.98616 0.63224 0.37743 1.00000
  O9 O 0.57767 0.25950 0.60488 1.00000
  O10 O 0.08701 0.24849 0.88856 1.00000
Get direct link