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LiH2F4

Alexandria ALEX

Alex-ID: agm003458317 · Space group: C2 (#5)

Basic Information

Formula
LiH2F4
Alex-ID
agm003458317
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
135.39
ų
Cell a
5.2168
Å
Cell b
5.2164
Å
Cell c
6.0692
Å
α angle
104.80
°
β angle
110.42
°
γ angle
107.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH2F4
Li
2.00 · 14.3%
H
4.00 · 28.6%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.9899
eV/atom
Corrected total energy
-56.0098
eV
Raw total energy
-56.0098
eV

Electronic Structure

Indirect band gap
0.9909
eV
Direct band gap
1.0254
eV
DOS at Fermi level
-0.0252
Total magnetisation
2.0132
μB

Additional Information

Prototype ID

AB2C4_1392_spg5

Decomposition

LiHF2 LiF5 HF

Computed at

2022-02-28 19:34:43.760144

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: agm003458317).

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 agm003458317
data_agm003458317
_cell_length_a     5.21678
_cell_length_b     5.21638
_cell_length_c     6.06922
_cell_angle_alpha  104.79827
_cell_angle_beta   110.42426
_cell_angle_gamma  107.26423
_cell_volume       135.39081
_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 0.24806 0.74802 0.50007 1.00000
  Li2 Li 0.98917 0.98917 0.00008 1.00000
  H1 H 0.70552 0.28555 0.76881 1.00000
  H2 H 0.51676 0.93659 0.23118 1.00000
  H3 H 0.48761 0.48442 0.25942 1.00000
  H4 H 0.22522 0.22853 0.74043 1.00000
  F1 F 0.79036 0.95159 0.23841 1.00000
  F2 F 0.32753 0.93555 0.24070 1.00000
  F3 F 0.71323 0.55202 0.76166 1.00000
  F4 F 0.18697 0.03817 0.76062 1.00000
  F5 F 0.27709 0.42588 0.23925 1.00000
  F6 F 0.69496 0.08679 0.75927 1.00000
  F7 F 0.30566 0.50583 0.72365 1.00000
  F8 F 0.78186 0.58188 0.27644 1.00000
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