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Li2Ti(OF3)2

Alexandria ALEX

Alex-ID: agm005508559 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ti(OF3)2
Alex-ID
agm005508559
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.61
ų
Cell a
5.5550
Å
Cell b
5.5550
Å
Cell c
4.6563
Å
α angle
87.44
°
β angle
87.44
°
γ angle
78.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti(OF3)2
Li
2.00 · 18.2%
Ti
1.00 · 9.1%
O
2.00 · 18.2%
F
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5096
eV/atom
Formation energy
-2.4615
eV/atom
Corrected total energy
-57.2384
eV
Raw total energy
-55.8338
eV

Electronic Structure

Indirect band gap
0.6866
eV
Direct band gap
0.8988
eV
DOS at Fermi level
-0.1232
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_147_spg12

Decomposition

LiTiF5 LiO2F

Computed at

2023-03-15 10:33:45.957268

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: agm005508559).

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 agm005508559
data_agm005508559
_cell_length_a     5.55495
_cell_length_b     5.55495
_cell_length_c     4.65626
_cell_angle_alpha  87.43657
_cell_angle_beta   87.43657
_cell_angle_gamma  78.60397
_cell_volume       140.61243
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35840 0.35840 0.32912 1.00000
  O2 O 0.64160 0.64160 0.67088 1.00000
  F1 F 0.28752 0.90781 0.21000 1.00000
  F2 F 0.90781 0.28752 0.21000 1.00000
  F3 F 0.71248 0.09219 0.79000 1.00000
  F4 F 0.09219 0.71248 0.79000 1.00000
  F5 F 0.82426 0.82426 0.27650 1.00000
  F6 F 0.17574 0.17574 0.72350 1.00000
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