Navigation

HEAS Data Platform · Materials Science Database

LiTi2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010368653 · Space group: P1 (#1)

Basic Information

Formula
LiTi2P2(O4F)2
Alex-ID
agm010368653
Elements
5
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.99
ų
Cell a
5.2870
Å
Cell b
5.3551
Å
Cell c
7.5239
Å
α angle
109.04
°
β angle
108.34
°
γ angle
95.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2P2(O4F)2
Li
1.00 · 6.7%
Ti
2.00 · 13.3%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-3.1078
eV/atom
Corrected total energy
-117.6475
eV
Raw total energy
-112.0291
eV

Electronic Structure

Indirect band gap
0.0702
eV
Direct band gap
0.0947
eV
DOS at Fermi level
5.3663
Total magnetisation
1.0038
μB

Additional Information

Prototype ID

AB2C2D2E8_29_spg1

Decomposition

Ti4(OF3)3 LiTi2(PO4)3 TiO2 Li2TiF6 P

Computed at

2024-04-07 15:55:44

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: agm010368653).

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 agm010368653
data_agm010368653
_cell_length_a     5.28699
_cell_length_b     5.35514
_cell_length_c     7.52392
_cell_angle_alpha  109.04426
_cell_angle_beta   108.33503
_cell_angle_gamma  95.98315
_cell_volume       185.99012
_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 0.27550 0.61813 0.78794 1.00000
  Ti1 Ti 0.00172 0.01810 0.00843 1.00000
  Ti2 Ti 0.00303 0.99906 0.49648 1.00000
  P1 P 0.33985 0.65474 0.24430 1.00000
  P2 P 0.67778 0.36138 0.75539 1.00000
  O1 O 0.29707 0.34697 0.13508 1.00000
  O2 O 0.16121 0.71280 0.37517 1.00000
  O3 O 0.64205 0.77568 0.38670 1.00000
  O4 O 0.74230 0.20243 0.89794 1.00000
  O5 O 0.26230 0.78580 0.08298 1.00000
  O6 O 0.37187 0.26008 0.61671 1.00000
  O7 O 0.87959 0.32700 0.64229 1.00000
  O8 O 0.70495 0.66587 0.87480 1.00000
  F1 F 0.09574 0.91193 0.75152 1.00000
  F2 F 0.92958 0.08915 0.25533 1.00000
Get direct link