Navigation

HEAS Data Platform · Materials Science Database

LiTiInF6

Alexandria ALEX

Alex-ID: agm064463543 · Space group: Cc (#9)

Basic Information

Formula
LiTiInF6
Alex-ID
agm064463543
Elements
4
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
309.97
ų
Cell a
5.9516
Å
Cell b
5.9516
Å
Cell c
8.8148
Å
α angle
85.12
°
β angle
94.88
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiInF6
Li
2.00 · 11.1%
Ti
2.00 · 11.1%
In
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-3.2517
eV/atom
Corrected total energy
-100.7343
eV
Raw total energy
-100.7343
eV

Electronic Structure

Indirect band gap
2.5054
eV
Direct band gap
2.5054
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_882_spg9

Decomposition

LiTiInF6

Computed at

2025-01-02 16:34:10

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: agm064463543).

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 agm064463543
data_agm064463543
_cell_length_a     5.95155
_cell_length_b     5.95155
_cell_length_c     8.81480
_cell_angle_alpha  85.12469
_cell_angle_beta   94.87531
_cell_angle_gamma  90.78543
_cell_volume       309.96697
_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 0.19071 0.75812 0.00016 1.00000
  Li2 Li 0.24188 0.80929 0.50016 1.00000
  Ti1 Ti 0.72203 0.78476 0.25067 1.00000
  Ti2 Ti 0.21524 0.27797 0.75067 1.00000
  In1 In 0.36134 0.27760 0.23401 1.00000
  In2 In 0.72240 0.63866 0.73401 1.00000
  F1 F 0.70967 0.08431 0.16852 1.00000
  F2 F 0.48742 0.70808 0.09753 1.00000
  F3 F 0.91569 0.29033 0.66852 1.00000
  F4 F 0.51093 0.31097 0.84080 1.00000
  F5 F 0.48091 0.86780 0.37160 1.00000
  F6 F 0.68903 0.48907 0.34080 1.00000
  F7 F 0.13220 0.51909 0.87160 1.00000
  F8 F 0.94404 0.84381 0.40770 1.00000
  F9 F 0.29192 0.51258 0.59753 1.00000
  F10 F 0.94693 0.71056 0.12763 1.00000
  F11 F 0.28944 0.05307 0.62763 1.00000
  F12 F 0.15619 0.05596 0.90770 1.00000
Get direct link