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Li2FeF5

Alexandria ALEX

Alex-ID: agm005249752 · Space group: C2/c (#15)

Basic Information

Formula
Li2FeF5
Alex-ID
agm005249752
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.07
ų
Cell a
5.7236
Å
Cell b
5.7236
Å
Cell c
7.2436
Å
α angle
70.66
°
β angle
70.66
°
γ angle
53.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeF5
Li
4.00 · 25.0%
Fe
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.9943
eV/atom
Corrected total energy
-86.6951
eV
Raw total energy
-81.2291
eV

Electronic Structure

Indirect band gap
3.6455
eV
Direct band gap
3.6673
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9962
μB

Additional Information

Prototype ID

AB2C5_5_spg15

Decomposition

LiFeF4 Li3FeF6

Computed at

2023-05-07 03:42:50.690225

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: agm005249752).

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 agm005249752
data_agm005249752
_cell_length_a     5.72363
_cell_length_b     5.72363
_cell_length_c     7.24364
_cell_angle_alpha  70.66071
_cell_angle_beta   70.66071
_cell_angle_gamma  53.46288
_cell_volume       177.07353
_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 0.61800 0.65557 0.26830 1.00000
  Li2 Li 0.65557 0.61800 0.76830 1.00000
  Li3 Li 0.34443 0.38200 0.23170 1.00000
  Li4 Li 0.38200 0.34443 0.73170 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.40351 0.75795 0.04787 1.00000
  F2 F 0.75795 0.40351 0.54787 1.00000
  F3 F 0.32731 0.03871 0.35319 1.00000
  F4 F 0.96129 0.67269 0.14681 1.00000
  F5 F 0.03871 0.32731 0.85319 1.00000
  F6 F 0.67269 0.96129 0.64681 1.00000
  F7 F 0.24205 0.59649 0.45213 1.00000
  F8 F 0.82286 0.17714 0.25000 1.00000
  F9 F 0.59649 0.24205 0.95213 1.00000
  F10 F 0.17714 0.82286 0.75000 1.00000
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