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Li2H5F2

Alexandria ALEX

Alex-ID: agm006991027 · Space group: C2/m (#12)

Basic Information

Formula
Li2H5F2
Alex-ID
agm006991027
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.53
ų
Cell a
3.2539
Å
Cell b
3.3948
Å
Cell c
8.6784
Å
α angle
88.13
°
β angle
89.00
°
γ angle
61.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H5F2
Li
2.00 · 22.2%
H
5.00 · 55.6%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.6613
eV/atom
Formation energy
-0.7625
eV/atom
Corrected total energy
-29.7296
eV
Raw total energy
-29.7296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2218_spg12

Decomposition

LiH6F LiF

Computed at

2024-10-14 12:36:58.308514

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: agm006991027).

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 agm006991027
data_agm006991027
_cell_length_a     3.25385
_cell_length_b     3.39478
_cell_length_c     8.67837
_cell_angle_alpha  88.12898
_cell_angle_beta   89.00183
_cell_angle_gamma  61.92079
_cell_volume       84.53374
_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 0.32949 0.33014 0.10015 1.00000
  Li2 Li 0.67051 0.66986 0.89985 1.00000
  H1 H 0.35482 0.29945 0.88426 1.00000
  H2 H 0.64518 0.70055 0.11574 1.00000
  H3 H 0.33744 0.31962 0.51265 1.00000
  H4 H 0.66256 0.68038 0.48735 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  F1 F 0.33828 0.32912 0.40227 1.00000
  F2 F 0.66172 0.67088 0.59773 1.00000
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