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LiFeF4

Alexandria ALEX

Alex-ID: agm077948817 · Space group: I4_1md (#109)

Basic Information

Formula
LiFeF4
Alex-ID
agm077948817
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
135.40
ų
Cell a
5.6100
Å
Cell b
5.6100
Å
Cell c
5.6100
Å
α angle
107.48
°
β angle
107.48
°
γ angle
113.54
°

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
0.0096
eV/atom
Formation energy
-2.9198
eV/atom
Corrected total energy
-67.1547
eV
Raw total energy
-61.6887
eV

Electronic Structure

Indirect band gap
3.5472
eV
Direct band gap
3.5863
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9327
μB

Additional Information

Prototype ID

ABC4_287_spg9

Decomposition

LiFeF4

Computed at

2025-01-09 17:03:10

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: agm077948817).

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 agm077948817
data_agm077948817
_cell_length_a     5.61004
_cell_length_b     5.61004
_cell_length_c     5.61004
_cell_angle_alpha  107.47664
_cell_angle_beta   107.47664
_cell_angle_gamma  113.53855
_cell_volume       135.40047
_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 0.46193 0.46193 0.00000 1.00000
  Li2 Li 0.71193 0.21193 0.50000 1.00000
  Fe1 Fe 0.98559 0.98559 0.00000 1.00000
  Fe2 Fe 0.23559 0.73559 0.50000 1.00000
  F1 F 0.45484 0.75559 0.30074 1.00000
  F2 F 0.40410 0.20484 0.19926 1.00000
  F3 F 0.45484 0.15410 0.69926 1.00000
  F4 F 0.00559 0.20484 0.80074 1.00000
  F5 F 0.98577 0.28968 0.30392 1.00000
  F6 F 0.93185 0.73577 0.19608 1.00000
  F7 F 0.98577 0.68185 0.69608 1.00000
  F8 F 0.53968 0.73577 0.80392 1.00000
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