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Li2Fe2OF6

Alexandria ALEX

Alex-ID: agm005279073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2Fe2OF6
Alex-ID
agm005279073
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.96
ų
Cell a
5.6967
Å
Cell b
7.0433
Å
Cell c
7.3026
Å
α angle
64.04
°
β angle
69.99
°
γ angle
78.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe2OF6
Li
4.00 · 18.2%
Fe
4.00 · 18.2%
O
2.00 · 9.1%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-2.6830
eV/atom
Corrected total energy
-127.4945
eV
Raw total energy
-115.1579
eV

Electronic Structure

Indirect band gap
1.6574
eV
Direct band gap
1.6765
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0004
μB

Additional Information

Prototype ID

AB2C2D6_112_spg2

Decomposition

LiFeF4 Li3FeF6 FeOF

Computed at

2023-05-09 00:18:51.213278

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: agm005279073).

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 agm005279073
data_agm005279073
_cell_length_a     5.69675
_cell_length_b     7.04329
_cell_length_c     7.30255
_cell_angle_alpha  64.04302
_cell_angle_beta   69.98716
_cell_angle_gamma  78.02622
_cell_volume       246.96336
_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 0.67608 0.61521 0.78171 1.00000
  Li2 Li 0.20956 0.87454 0.91827 1.00000
  Li3 Li 0.79044 0.12546 0.08173 1.00000
  Li4 Li 0.32392 0.38479 0.21829 1.00000
  Fe1 Fe 0.77022 0.13793 0.58450 1.00000
  Fe2 Fe 0.66888 0.58144 0.27861 1.00000
  Fe3 Fe 0.33112 0.41856 0.72139 1.00000
  Fe4 Fe 0.22978 0.86207 0.41550 1.00000
  O1 O 0.50942 0.66637 0.51491 1.00000
  O2 O 0.49058 0.33363 0.48509 1.00000
  F1 F 0.97376 0.38539 0.37834 1.00000
  F2 F 0.57228 0.90089 0.75467 1.00000
  F3 F 0.85632 0.82173 0.09817 1.00000
  F4 F 0.67874 0.25354 0.80261 1.00000
  F5 F 0.91124 0.02647 0.35197 1.00000
  F6 F 0.70257 0.46779 0.07193 1.00000
  F7 F 0.29743 0.53221 0.92807 1.00000
  F8 F 0.08876 0.97353 0.64803 1.00000
  F9 F 0.32126 0.74646 0.19739 1.00000
  F10 F 0.14368 0.17827 0.90183 1.00000
  F11 F 0.42772 0.09911 0.24533 1.00000
  F12 F 0.02624 0.61461 0.62166 1.00000
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