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Li3Fe2(OF)3

Alexandria ALEX

Alex-ID: agm005508567 · Space group: R3m (#160)

Basic Information

Formula
Li3Fe2(OF)3
Alex-ID
agm005508567
Elements
4
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
121.37
ų
Cell a
13.6319
Å
Cell b
13.6319
Å
Cell c
13.6319
Å
α angle
13.57
°
β angle
13.57
°
γ angle
13.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Fe2(OF)3
Li
3.00 · 27.3%
Fe
2.00 · 18.2%
O
3.00 · 27.3%
F
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-2.5045
eV/atom
Corrected total energy
-69.3522
eV
Raw total energy
-61.7793
eV

Electronic Structure

Indirect band gap
1.1458
eV
Direct band gap
1.3901
eV
DOS at Fermi level
-0.0126
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C3D3_0_spg8

Decomposition

LiF Fe2O3

Computed at

2023-03-16 09:39:26.401538

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: agm005508567).

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 agm005508567
data_agm005508567
_cell_length_a     13.63187
_cell_length_b     13.63187
_cell_length_c     13.63187
_cell_angle_alpha  13.57170
_cell_angle_beta   13.57170
_cell_angle_gamma  13.57170
_cell_volume       121.36920
_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 0.85528 0.85528 0.85528 1.00000
  Li2 Li 0.73521 0.73521 0.73521 1.00000
  Li3 Li 0.12866 0.12866 0.12866 1.00000
  Fe1 Fe 0.99828 0.99828 0.99828 1.00000
  Fe2 Fe 0.25620 0.25620 0.25620 1.00000
  O1 O 0.91462 0.91462 0.91462 1.00000
  O2 O 0.68586 0.68586 0.68586 1.00000
  O3 O 0.30358 0.30358 0.30358 1.00000
  F1 F 0.80829 0.80829 0.80829 1.00000
  F2 F 0.20012 0.20012 0.20012 1.00000
  F3 F 0.08174 0.08174 0.08174 1.00000
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