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Li6HF5

Alexandria ALEX

Alex-ID: agm078766282 · Space group: C2/m (#12)

Basic Information

Formula
Li6HF5
Alex-ID
agm078766282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.58
ų
Cell a
4.9916
Å
Cell b
4.9916
Å
Cell c
4.9934
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6HF5
Li
6.00 · 50.0%
H
1.00 · 8.3%
F
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.7182
eV/atom
Corrected total energy
-54.4436
eV
Raw total energy
-54.4436
eV

Electronic Structure

Indirect band gap
6.9543
eV
Direct band gap
7.2652
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

LiH LiF

Computed at

2025-01-09 15:13:30

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: agm078766282).

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 agm078766282
data_agm078766282
_cell_length_a     4.99164
_cell_length_b     4.99164
_cell_length_c     4.99342
_cell_angle_alpha  80.37570
_cell_angle_beta   99.62430
_cell_angle_gamma  60.03046
_cell_volume       101.58465
_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 0.41701 0.91677 0.24987 1.00000
  Li2 Li 0.58299 0.08323 0.75013 1.00000
  Li3 Li 0.91677 0.41701 0.75013 1.00000
  Li4 Li 0.08323 0.58299 0.24987 1.00000
  Li5 Li 0.74952 0.25048 0.25077 1.00000
  Li6 Li 0.25048 0.74952 0.74923 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  F1 F 0.83356 0.83356 0.50000 1.00000
  F2 F 0.16644 0.16644 0.50000 1.00000
  F3 F 0.66685 0.66685 0.00000 1.00000
  F4 F 0.33315 0.33315 0.00000 1.00000
  F5 F 0.50000 0.50000 0.50000 1.00000
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