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Li2FeOF3

Alexandria ALEX

Alex-ID: agm005236995 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2FeOF3
Alex-ID
agm005236995
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.52
ų
Cell a
5.1875
Å
Cell b
5.1875
Å
Cell c
10.4144
Å
α angle
78.61
°
β angle
78.61
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeOF3
Li
4.00 · 28.6%
Fe
2.00 · 14.3%
O
2.00 · 14.3%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-2.7291
eV/atom
Corrected total energy
-81.2275
eV
Raw total energy
-74.3569
eV

Electronic Structure

Indirect band gap
2.3229
eV
Direct band gap
2.3233
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D3_22_spg12

Decomposition

Li3FeF6 LiF Fe2O3

Computed at

2023-05-06 15:58:06.547423

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: agm005236995).

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 agm005236995
data_agm005236995
_cell_length_a     5.18747
_cell_length_b     5.18747
_cell_length_c     10.41440
_cell_angle_alpha  78.60551
_cell_angle_beta   78.60551
_cell_angle_gamma  33.29122
_cell_volume       150.52207
_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 0.26960 0.26960 0.38835 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.73040 0.73040 0.61165 1.00000
  Fe1 Fe 0.27001 0.27001 0.87201 1.00000
  Fe2 Fe 0.72999 0.72999 0.12799 1.00000
  O1 O 0.13651 0.13651 0.05527 1.00000
  O2 O 0.86349 0.86349 0.94473 1.00000
  F1 F 0.12608 0.12608 0.55026 1.00000
  F2 F 0.35847 0.35847 0.17215 1.00000
  F3 F 0.34633 0.34633 0.68824 1.00000
  F4 F 0.65367 0.65367 0.31176 1.00000
  F5 F 0.64153 0.64153 0.82785 1.00000
  F6 F 0.87392 0.87392 0.44974 1.00000
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