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Li2Fe4O3F8

Alexandria ALEX

Alex-ID: agm005245144 · Space group: P-1 (#2)

Basic Information

Formula
Li2Fe4O3F8
Alex-ID
agm005245144
Elements
4
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.14
ų
Cell a
6.6206
Å
Cell b
6.9340
Å
Cell c
5.0706
Å
α angle
104.66
°
β angle
97.04
°
γ angle
108.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe4O3F8
Li
2.00 · 11.8%
Fe
4.00 · 23.5%
O
3.00 · 17.6%
F
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.5625
eV/atom
Corrected total energy
-107.4792
eV
Raw total energy
-94.4403
eV

Electronic Structure

Indirect band gap
1.9167
eV
Direct band gap
2.0152
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B3C4D8_0_spg2

Decomposition

LiFeF4 Li3FeF6 FeOF

Computed at

2023-05-07 12:40:06.637486

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: agm005245144).

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 agm005245144
data_agm005245144
_cell_length_a     6.62055
_cell_length_b     6.93399
_cell_length_c     5.07060
_cell_angle_alpha  104.66305
_cell_angle_beta   97.04155
_cell_angle_gamma  108.58475
_cell_volume       208.14095
_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 0.17904 0.39887 0.67664 1.00000
  Li2 Li 0.82096 0.60113 0.32336 1.00000
  Fe1 Fe 0.24829 0.96910 0.90617 1.00000
  Fe2 Fe 0.38060 0.76309 0.35176 1.00000
  Fe3 Fe 0.61940 0.23691 0.64824 1.00000
  Fe4 Fe 0.75171 0.03090 0.09383 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.52847 0.95158 0.73813 1.00000
  O3 O 0.47153 0.04842 0.26187 1.00000
  F1 F 0.11404 0.79970 0.48750 1.00000
  F2 F 0.20518 0.66546 0.95323 1.00000
  F3 F 0.28975 0.48765 0.38605 1.00000
  F4 F 0.35365 0.24941 0.79651 1.00000
  F5 F 0.64635 0.75059 0.20349 1.00000
  F6 F 0.71025 0.51235 0.61395 1.00000
  F7 F 0.79482 0.33454 0.04677 1.00000
  F8 F 0.88596 0.20030 0.51250 1.00000
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