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Li2TiF6

Alexandria ALEX

Alex-ID: agm077688271 · Space group: Cm (#8)

Basic Information

Formula
Li2TiF6
Alex-ID
agm077688271
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.70
ų
Cell a
5.3859
Å
Cell b
5.3859
Å
Cell c
4.9192
Å
α angle
65.20
°
β angle
114.80
°
γ angle
118.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TiF6
Li
2.00 · 22.2%
Ti
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-3.5265
eV/atom
Corrected total energy
-51.9842
eV
Raw total energy
-51.9842
eV

Electronic Structure

Indirect band gap
4.4961
eV
Direct band gap
4.5125
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_899_spg146

Decomposition

Li2TiF6

Computed at

2025-03-05 05:36:20

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: agm077688271).

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 agm077688271
data_agm077688271
_cell_length_a     5.38589
_cell_length_b     5.38589
_cell_length_c     4.91924
_cell_angle_alpha  65.20371
_cell_angle_beta   114.79629
_cell_angle_gamma  118.21403
_cell_volume       109.70199
_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 0.71380 0.28620 0.28633 1.00000
  Li2 Li 0.01114 0.98886 0.19362 1.00000
  Ti1 Ti 0.27082 0.72918 0.86293 1.00000
  F1 F 0.59969 0.92741 0.14661 1.00000
  F2 F 0.07259 0.40031 0.14661 1.00000
  F3 F 0.41395 0.03735 0.52622 1.00000
  F4 F 0.96265 0.58605 0.52622 1.00000
  F5 F 0.48723 0.51277 0.92976 1.00000
  F6 F 0.06735 0.93265 0.86635 1.00000
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