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LiFe2O2F3

Alexandria ALEX

Alex-ID: agm005257035 · Space group: C2/c (#15)

Basic Information

Formula
LiFe2O2F3
Alex-ID
agm005257035
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.25
ų
Cell a
5.7153
Å
Cell b
5.7153
Å
Cell c
7.0895
Å
α angle
70.46
°
β angle
70.46
°
γ angle
55.79
°

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
0.2771
eV/atom
Formation energy
-2.2233
eV/atom
Corrected total energy
-101.6070
eV
Raw total energy
-87.8658
eV

Electronic Structure

Indirect band gap
1.1995
eV
Direct band gap
1.1995
eV
DOS at Fermi level
-0.0040
Total magnetisation
12.0636
μB

Additional Information

Prototype ID

AB2C2D3_49_spg15

Decomposition

Li3FeF6 FeOF Fe2O3

Computed at

2023-05-07 05:09:11.183653

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: agm005257035).

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 agm005257035
data_agm005257035
_cell_length_a     5.71527
_cell_length_b     5.71527
_cell_length_c     7.08947
_cell_angle_alpha  70.45722
_cell_angle_beta   70.45722
_cell_angle_gamma  55.78573
_cell_volume       177.25142
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62934 0.60068 0.29970 1.00000
  Fe2 Fe 0.60068 0.62934 0.79970 1.00000
  Fe3 Fe 0.39932 0.37066 0.20030 1.00000
  Fe4 Fe 0.37066 0.39932 0.70030 1.00000
  O1 O 0.71604 0.44119 0.06217 1.00000
  O2 O 0.44119 0.71604 0.56217 1.00000
  O3 O 0.55881 0.28396 0.43783 1.00000
  O4 O 0.28396 0.55881 0.93783 1.00000
  F1 F 0.05384 0.34456 0.33569 1.00000
  F2 F 0.65544 0.94616 0.16431 1.00000
  F3 F 0.34456 0.05384 0.83569 1.00000
  F4 F 0.94616 0.65544 0.66431 1.00000
  F5 F 0.19331 0.80669 0.25000 1.00000
  F6 F 0.80669 0.19331 0.75000 1.00000
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