Navigation

HEAS Data Platform · Materials Science Database

Li2FeF4

Alexandria ALEX

Alex-ID: agm005244952 · Space group: Cmcm (#63)

Basic Information

Formula
Li2FeF4
Alex-ID
agm005244952
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.04
ų
Cell a
5.2275
Å
Cell b
5.2275
Å
Cell c
6.4834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeF4
Li
4.00 · 28.6%
Fe
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-2.8865
eV/atom
Corrected total energy
-76.3561
eV
Raw total energy
-70.8901
eV

Electronic Structure

Indirect band gap
3.4848
eV
Direct band gap
3.5288
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_79_spg63

Decomposition

FeF2 LiF

Computed at

2023-05-06 15:37:16.248608

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: agm005244952).

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 agm005244952
data_agm005244952
_cell_length_a     5.22754
_cell_length_b     5.22754
_cell_length_c     6.48338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.85358
_cell_volume       162.03906
_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 0.84720 0.15280 0.25000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.15280 0.84720 0.75000 1.00000
  Fe1 Fe 0.83065 0.16935 0.75000 1.00000
  Fe2 Fe 0.16935 0.83065 0.25000 1.00000
  F1 F 0.24866 0.23870 0.75000 1.00000
  F2 F 0.23870 0.24866 0.25000 1.00000
  F3 F 0.72823 0.27177 0.01505 1.00000
  F4 F 0.72823 0.27177 0.48495 1.00000
  F5 F 0.27177 0.72823 0.98495 1.00000
  F6 F 0.27177 0.72823 0.51505 1.00000
  F7 F 0.76130 0.75134 0.75000 1.00000
  F8 F 0.75134 0.76130 0.25000 1.00000
Get direct link