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LiFe2O2F3

Alexandria ALEX

Alex-ID: agm005238518 · Space group: Cm (#8)

Basic Information

Formula
LiFe2O2F3
Alex-ID
agm005238518
Elements
4
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.80
ų
Cell a
5.2832
Å
Cell b
5.2832
Å
Cell c
9.8854
Å
α angle
88.34
°
β angle
88.34
°
γ angle
42.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe2O2F3
Li
2.00 · 12.5%
Fe
4.00 · 25.0%
O
4.00 · 25.0%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
-2.2025
eV/atom
Corrected total energy
-101.2740
eV
Raw total energy
-87.5328
eV

Electronic Structure

Indirect band gap
1.3380
eV
Direct band gap
1.6115
eV
DOS at Fermi level
-0.0005
Total magnetisation
9.9998
μB

Additional Information

Prototype ID

AB2C2D3_4_spg12

Decomposition

Li3FeF6 FeOF Fe2O3

Computed at

2023-05-07 05:21:45.777714

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: agm005238518).

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 agm005238518
data_agm005238518
_cell_length_a     5.28316
_cell_length_b     5.28316
_cell_length_c     9.88536
_cell_angle_alpha  88.34324
_cell_angle_beta   88.34324
_cell_angle_gamma  42.35432
_cell_volume       185.80050
_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 0.69457 0.69457 0.73390 1.00000
  Li2 Li 0.36540 0.36540 0.57176 1.00000
  Fe1 Fe 0.64340 0.64340 0.43743 1.00000
  Fe2 Fe 0.63165 0.63165 0.07399 1.00000
  Fe3 Fe 0.29822 0.29822 0.25864 1.00000
  Fe4 Fe 0.35835 0.35835 0.94780 1.00000
  O1 O 0.73077 0.73077 0.25090 1.00000
  O2 O 0.44418 0.44418 0.11518 1.00000
  O3 O 0.19349 0.19349 0.05524 1.00000
  O4 O 0.16879 0.16879 0.41486 1.00000
  F1 F 0.54897 0.54897 0.88294 1.00000
  F2 F 0.80688 0.80688 0.55191 1.00000
  F3 F 0.55317 0.55317 0.61000 1.00000
  F4 F 0.83277 0.83277 0.94389 1.00000
  F5 F 0.27736 0.27736 0.77282 1.00000
  F6 F 0.45205 0.45205 0.37874 1.00000
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