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Li2H5F2

Alexandria ALEX

Alex-ID: agm007309017 · Space group: P1 (#1)

Basic Information

Formula
Li2H5F2
Alex-ID
agm007309017
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
188.20
ų
Cell a
3.5301
Å
Cell b
3.9282
Å
Cell c
14.0356
Å
α angle
82.03
°
β angle
77.71
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H5F2
Li
4.00 · 22.2%
H
10.00 · 55.6%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4478
eV/atom
Formation energy
-0.9760
eV/atom
Corrected total energy
-63.3023
eV
Raw total energy
-63.3023
eV

Electronic Structure

Indirect band gap
2.2125
eV
Direct band gap
2.2125
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1900_spg1

Decomposition

LiH6F LiF

Computed at

2024-03-15 21:10:11.464853

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: agm007309017).

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 agm007309017
data_agm007309017
_cell_length_a     3.53011
_cell_length_b     3.92818
_cell_length_c     14.03557
_cell_angle_alpha  82.03263
_cell_angle_beta   77.71032
_cell_angle_gamma  90.42291
_cell_volume       188.19733
_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 0.31134 0.62315 0.70648 1.00000
  Li2 Li 0.19313 0.85596 0.29378 1.00000
  Li3 Li 0.65663 0.33501 0.33301 1.00000
  Li4 Li 0.84253 0.14289 0.66434 1.00000
  H1 H 0.29411 0.11526 0.71634 1.00000
  H2 H 0.19961 0.36030 0.27880 1.00000
  H3 H 0.64319 0.82637 0.34957 1.00000
  H4 H 0.85243 0.64800 0.65387 1.00000
  H5 H 0.72781 0.93283 0.05487 1.00000
  H6 H 0.03714 0.14928 0.90422 1.00000
  H7 H 0.32375 0.49161 0.94264 1.00000
  H8 H 0.36802 0.55780 0.09442 1.00000
  H9 H 0.02128 0.13886 0.50443 1.00000
  H10 H 0.01940 0.33036 0.50732 1.00000
  F1 F 0.84473 0.97096 0.94394 1.00000
  F2 F 0.24667 0.42003 0.05394 1.00000
  F3 F 0.60270 0.82728 0.12220 1.00000
  F4 F 0.31553 0.44606 0.87583 1.00000
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