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O2F

Alexandria ALEX

Alex-ID: agm002115136 · Space group: P1 (#1)

Basic Information

Formula
O2F
Alex-ID
agm002115136
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.53
ų
Cell a
3.4853
Å
Cell b
3.9810
Å
Cell c
7.0687
Å
α angle
89.41
°
β angle
79.36
°
γ angle
82.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
O2F
O
4.00 · 66.7%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.6994
eV/atom
Corrected total energy
-26.8705
eV
Raw total energy
-24.0614
eV

Electronic Structure

Indirect band gap
1.3796
eV
Direct band gap
1.4407
eV
DOS at Fermi level
-0.0002
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2_1669_spg1

Decomposition

O2F

Computed at

2021-11-12 12:21:35.128622

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: agm002115136).

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 agm002115136
data_agm002115136
_cell_length_a     3.48534
_cell_length_b     3.98096
_cell_length_c     7.06866
_cell_angle_alpha  89.40878
_cell_angle_beta   79.35766
_cell_angle_gamma  82.39783
_cell_volume       95.53344
_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 0.81881 0.37787 0.56564 1.00000
  O2 O 0.73200 0.80674 0.12447 1.00000
  O3 O 0.62721 0.53261 0.16106 1.00000
  O4 O 0.60140 0.29401 0.70546 1.00000
  F1 F 0.04308 0.80475 0.91193 1.00000
  F2 F 0.10025 0.03960 0.44068 1.00000
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