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LiFe2F6

Alexandria ALEX

Alex-ID: agm005649346 · Space group: C2/m (#12)

Basic Information

Formula
LiFe2F6
Alex-ID
agm005649346
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.08
ų
Cell a
3.4002
Å
Cell b
5.8010
Å
Cell c
6.4738
Å
α angle
89.48
°
β angle
90.00
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe2F6
Li
1.00 · 11.1%
Fe
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-2.6641
eV/atom
Corrected total energy
-51.3392
eV
Raw total energy
-45.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1018
eV
DOS at Fermi level
4.5484
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C6_738_spg12

Decomposition

LiFe2F6

Computed at

2023-07-08 14:32:09.195243

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: agm005649346).

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 agm005649346
data_agm005649346
_cell_length_a     3.40015
_cell_length_b     5.80103
_cell_length_c     6.47376
_cell_angle_alpha  89.47973
_cell_angle_beta   90.00001
_cell_angle_gamma  107.04151
_cell_volume       122.07889
_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
  Fe1 Fe 0.22075 0.44150 0.73719 1.00000
  Fe2 Fe 0.77925 0.55850 0.26281 1.00000
  F1 F 0.05362 0.10724 0.76811 1.00000
  F2 F 0.22073 0.44145 0.14357 1.00000
  F3 F 0.77927 0.55855 0.85643 1.00000
  F4 F 0.34505 0.69009 0.51383 1.00000
  F5 F 0.65495 0.30991 0.48617 1.00000
  F6 F 0.94638 0.89276 0.23189 1.00000
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