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Li2IF6

Alexandria ALEX

Alex-ID: agm097262172 · Space group: Pm (#6)

Basic Information

Formula
Li2IF6
Alex-ID
agm097262172
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
158.44
ų
Cell a
4.3025
Å
Cell b
4.3173
Å
Cell c
8.5298
Å
α angle
89.99
°
β angle
89.99
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2IF6
Li
2.00 · 22.2%
I
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-2.1969
eV/atom
Corrected total energy
-33.6734
eV
Raw total energy
-33.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6242_spg123

Decomposition

IF5 I LiF

Computed at

2025-04-07 00:53:23

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: agm097262172).

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 agm097262172
data_agm097262172
_cell_length_a     4.30255
_cell_length_b     4.31733
_cell_length_c     8.52977
_cell_angle_alpha  89.99039
_cell_angle_beta   89.98529
_cell_angle_gamma  89.82101
_cell_volume       158.44392
_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 0.08338 0.08372 0.74992 1.00000
  Li2 Li 0.58007 0.57763 0.74994 1.00000
  I1 I 0.52328 0.54727 0.25007 1.00000
  F1 F 0.55541 0.54692 0.02148 1.00000
  F2 F 0.55495 0.54693 0.47865 1.00000
  F3 F 0.99969 0.54514 0.25005 1.00000
  F4 F 0.06033 0.55167 0.74990 1.00000
  F5 F 0.58477 0.04709 0.25007 1.00000
  F6 F 0.55811 0.05363 0.74992 1.00000
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