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LiFeF4

Alexandria ALEX

Alex-ID: agm005240858 · Space group: P2/c (#13)

Basic Information

Formula
LiFeF4
Alex-ID
agm005240858
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
135.48
ų
Cell a
5.6682
Å
Cell b
4.7035
Å
Cell c
5.0861
Å
α angle
87.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFeF4
Li
2.00 · 16.7%
Fe
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.9205
eV/atom
Corrected total energy
-67.1628
eV
Raw total energy
-61.6968
eV

Electronic Structure

Indirect band gap
3.7715
eV
Direct band gap
3.7980
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9616
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

LiFeF4

Computed at

2022-12-12 09:50:59.051389

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: agm005240858).

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 agm005240858
data_agm005240858
_cell_length_a     5.66816
_cell_length_b     4.70353
_cell_length_c     5.08606
_cell_angle_alpha  87.66409
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.48346
_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 0.36068 0.50000 0.75000 1.00000
  Li2 Li 0.63932 0.50000 0.25000 1.00000
  Fe1 Fe 0.83501 0.00000 0.75000 1.00000
  Fe2 Fe 0.16499 0.00000 0.25000 1.00000
  F1 F 0.10957 0.78078 0.92859 1.00000
  F2 F 0.89043 0.78078 0.42859 1.00000
  F3 F 0.62341 0.73814 0.91056 1.00000
  F4 F 0.37659 0.73814 0.41056 1.00000
  F5 F 0.62341 0.26186 0.58944 1.00000
  F6 F 0.37659 0.26186 0.08944 1.00000
  F7 F 0.10957 0.21922 0.57141 1.00000
  F8 F 0.89043 0.21922 0.07141 1.00000
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