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LiFeF4

Alexandria ALEX

Alex-ID: agm005286397 · Space group: C2/m (#12)

Basic Information

Formula
LiFeF4
Alex-ID
agm005286397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.05
ų
Cell a
6.6183
Å
Cell b
6.6183
Å
Cell c
6.7845
Å
α angle
73.47
°
β angle
73.47
°
γ angle
34.34
°

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
0.0621
eV/atom
Formation energy
-2.8673
eV/atom
Corrected total energy
-66.5254
eV
Raw total energy
-61.0594
eV

Electronic Structure

Indirect band gap
3.4008
eV
Direct band gap
3.4994
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9641
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

LiFeF4

Computed at

2022-12-12 10:05:25.089988

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: agm005286397).

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 agm005286397
data_agm005286397
_cell_length_a     6.61833
_cell_length_b     6.61833
_cell_length_c     6.78446
_cell_angle_alpha  73.46560
_cell_angle_beta   73.46560
_cell_angle_gamma  34.34491
_cell_volume       160.04778
_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 0.91000 0.91000 0.70344 1.00000
  Li2 Li 0.09000 0.09000 0.29656 1.00000
  Fe1 Fe 0.80664 0.80664 0.28014 1.00000
  Fe2 Fe 0.19336 0.19336 0.71986 1.00000
  F1 F 0.92958 0.92958 0.38461 1.00000
  F2 F 0.87653 0.87653 0.00238 1.00000
  F3 F 0.28237 0.28237 0.35438 1.00000
  F4 F 0.34300 0.34300 0.71932 1.00000
  F5 F 0.65700 0.65700 0.28068 1.00000
  F6 F 0.71763 0.71763 0.64562 1.00000
  F7 F 0.12347 0.12347 0.99762 1.00000
  F8 F 0.07042 0.07042 0.61539 1.00000
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