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LiO2F3

Alexandria ALEX

Alex-ID: agm005694841 · Space group: Imma (#74)

Basic Information

Formula
LiO2F3
Alex-ID
agm005694841
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
144.22
ų
Cell a
5.2373
Å
Cell b
3.2814
Å
Cell c
8.9051
Å
α angle
99.19
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiO2F3
Li
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7900
eV/atom
Formation energy
-0.7503
eV/atom
Corrected total energy
-41.1878
eV
Raw total energy
-38.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.4508
Total magnetisation
-2.1338
μB

Additional Information

Prototype ID

AB2C3_2583_spg74

Decomposition

OF LiF

Computed at

2023-08-22 12:34:32.068490

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: agm005694841).

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 agm005694841
data_agm005694841
_cell_length_a     5.23726
_cell_length_b     3.28136
_cell_length_c     8.90513
_cell_angle_alpha  99.18936
_cell_angle_beta   107.10115
_cell_angle_gamma  90.00002
_cell_volume       144.21549
_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
  Li1 Li 0.26728 0.25000 0.00000 1.00000
  Li2 Li 0.73272 0.75000 1.00000 1.00000
  O1 O 0.26348 0.53520 0.57922 1.00000
  O2 O 0.31574 0.03520 0.57922 1.00000
  O3 O 0.68426 0.96480 0.42078 1.00000
  O4 O 0.73652 0.46480 0.42078 1.00000
  F1 F 0.32363 0.75000 1.00000 1.00000
  F2 F 0.67637 0.25000 0.00000 1.00000
  F3 F 0.92956 0.14393 0.77094 1.00000
  F4 F 0.15862 0.35607 0.22906 1.00000
  F5 F 0.84138 0.64393 0.77094 1.00000
  F6 F 0.07044 0.85607 0.22906 1.00000
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