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Li12H4F

Alexandria ALEX

Alex-ID: agm099570643 · Space group: P1 (#1)

Basic Information

Formula
Li12H4F
Alex-ID
agm099570643
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
235.74
ų
Cell a
2.9817
Å
Cell b
8.0058
Å
Cell c
10.0917
Å
α angle
99.39
°
β angle
97.29
°
γ angle
88.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12H4F
Li
12.00 · 70.6%
H
4.00 · 23.5%
F
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.5239
eV/atom
Corrected total energy
-46.2519
eV
Raw total energy
-46.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_721_spg1

Decomposition

LiH Li LiF

Computed at

2025-04-15 15:20:15

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: agm099570643).

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 agm099570643
data_agm099570643
_cell_length_a     2.98166
_cell_length_b     8.00583
_cell_length_c     10.09168
_cell_angle_alpha  99.38911
_cell_angle_beta   97.29258
_cell_angle_gamma  88.95739
_cell_volume       235.74481
_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 0.55386 0.06475 0.11631 1.00000
  Li2 Li 0.92830 0.86967 0.89532 1.00000
  Li3 Li 0.75924 0.29767 0.62282 1.00000
  Li4 Li 0.35695 0.70062 0.39952 1.00000
  Li5 Li 0.71948 0.04984 0.38859 1.00000
  Li6 Li 0.60624 0.42819 0.16878 1.00000
  Li7 Li 0.31002 0.98099 0.62736 1.00000
  Li8 Li 0.47294 0.53171 0.89183 1.00000
  Li9 Li 0.18092 0.34974 0.37566 1.00000
  Li10 Li 0.05251 0.73837 0.15520 1.00000
  Li11 Li 0.98939 0.23040 0.91528 1.00000
  Li12 Li 0.01768 0.64696 0.65089 1.00000
  H1 H 0.01319 0.06269 0.01601 1.00000
  H2 H 0.51311 0.35269 0.98703 1.00000
  H3 H 0.24202 0.17010 0.51326 1.00000
  H4 H 0.13869 0.53856 0.24944 1.00000
  F1 F 0.64546 0.23705 0.27671 1.00000
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