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OF5

Alexandria ALEX

Alex-ID: agm005546432 · Space group: C2/m (#12)

Basic Information

Formula
OF5
Alex-ID
agm005546432
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.61
ų
Cell a
1.6998
Å
Cell b
5.9186
Å
Cell c
8.2926
Å
α angle
100.29
°
β angle
96.03
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OF5
O
1.00 · 16.7%
F
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5063
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-11.9689
eV
Raw total energy
-11.2666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.3451
Total magnetisation
1.5850
μB

Additional Information

Prototype ID

AB5_689_spg12

Decomposition

OF6 OF

Computed at

2023-05-29 05:56:34.738873

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: agm005546432).

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 agm005546432
data_agm005546432
_cell_length_a     1.69984
_cell_length_b     5.91857
_cell_length_c     8.29259
_cell_angle_alpha  100.29323
_cell_angle_beta   96.03460
_cell_angle_gamma  90.15169
_cell_volume       81.61120
_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 0.63657 0.77679 0.27754 1.00000
  F1 F 0.97641 0.94484 0.94367 1.00000
  F2 F 0.30814 0.11259 0.61215 1.00000
  F3 F 0.63553 0.27624 0.27795 1.00000
  F4 F 0.97117 0.44399 0.94313 1.00000
  F5 F 0.30550 0.61221 0.61222 1.00000
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