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LiTiH6(OF3)2

Alexandria ALEX

Alex-ID: agm005235282 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LiTiH6(OF3)2
Alex-ID
agm005235282
Elements
5
Sites
16
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
214.77
ų
Cell a
6.7636
Å
Cell b
6.7636
Å
Cell c
5.4212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiH6(OF3)2
Li
1.00 · 6.3%
Ti
1.00 · 6.3%
H
6.00 · 37.5%
O
2.00 · 12.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-2.3073
eV/atom
Corrected total energy
-84.6037
eV
Raw total energy
-83.1991
eV

Electronic Structure

Indirect band gap
0.0391
eV
Direct band gap
0.0391
eV
DOS at Fermi level
9.2119
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6E6_8_spg164

Decomposition

H7O2F H9F Li2TiF6 TiH8(OF2)3 Ti4(OF3)3

Computed at

2023-05-07 03:20:22.849763

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: agm005235282).

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 agm005235282
data_agm005235282
_cell_length_a     6.76362
_cell_length_b     6.76362
_cell_length_c     5.42117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.77439
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50123 0.75068 0.29664 1.00000
  H2 H 0.24932 0.75055 0.29664 1.00000
  H3 H 0.75055 0.24932 0.70336 1.00000
  H4 H 0.24945 0.49877 0.29664 1.00000
  H5 H 0.49877 0.24945 0.70336 1.00000
  H6 H 0.75068 0.50123 0.70336 1.00000
  O1 O 0.33333 0.66667 0.35300 1.00000
  O2 O 0.66667 0.33333 0.64700 1.00000
  F1 F 0.12992 0.25965 0.23645 1.00000
  F2 F 0.74035 0.87026 0.23645 1.00000
  F3 F 0.87026 0.74035 0.76355 1.00000
  F4 F 0.12974 0.87008 0.23645 1.00000
  F5 F 0.87008 0.12974 0.76355 1.00000
  F6 F 0.25965 0.12992 0.76355 1.00000
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