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LiTiVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010346850 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiTiVP2(O4F)2
Alex-ID
agm010346850
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.05
ų
Cell a
5.2081
Å
Cell b
7.4489
Å
Cell c
10.4488
Å
α angle
103.03
°
β angle
100.54
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiVP2(O4F)2
Li
2.00 · 6.7%
Ti
2.00 · 6.7%
V
2.00 · 6.7%
P
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.9823
eV/atom
Corrected total energy
-233.9755
eV
Raw total energy
-219.3749
eV

Electronic Structure

Indirect band gap
1.5005
eV
Direct band gap
1.5030
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_9_spg2

Decomposition

LiVPO4F LiTi2(PO4)3 VF3

Computed at

2025-02-02 09:34:11

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: agm010346850).

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 agm010346850
data_agm010346850
_cell_length_a     5.20805
_cell_length_b     7.44888
_cell_length_c     10.44875
_cell_angle_alpha  103.03452
_cell_angle_beta   100.54369
_cell_angle_gamma  106.54572
_cell_volume       365.05071
_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 0.86088 0.60438 0.78295 1.00000
  Li2 Li 0.13912 0.39562 0.21705 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.76311 0.75514 0.25272 1.00000
  V2 V 0.23689 0.24486 0.74728 1.00000
  P1 P 0.86375 0.20351 0.43901 1.00000
  P2 P 0.37808 0.69727 0.94538 1.00000
  P3 P 0.62192 0.30273 0.05462 1.00000
  P4 P 0.13625 0.79649 0.56099 1.00000
  O1 O 0.67132 0.32702 0.42150 1.00000
  O2 O 0.43792 0.68286 0.09084 1.00000
  O3 O 0.21052 0.84067 0.93207 1.00000
  O4 O 0.70922 0.99766 0.34221 1.00000
  O5 O 0.34300 0.22736 0.09441 1.00000
  O6 O 0.93572 0.20628 0.58833 1.00000
  O7 O 0.18288 0.50303 0.83969 1.00000
  O8 O 0.86697 0.69545 0.60229 1.00000
  O9 O 0.13303 0.30455 0.39771 1.00000
  O10 O 0.81712 0.49697 0.16031 1.00000
  O11 O 0.06428 0.79372 0.41167 1.00000
  O12 O 0.65700 0.77264 0.90559 1.00000
  O13 O 0.29078 0.00234 0.65779 1.00000
  O14 O 0.78948 0.15933 0.06793 1.00000
  O15 O 0.56208 0.31714 0.90916 1.00000
  O16 O 0.32868 0.67298 0.57850 1.00000
  F1 F 0.48156 0.59538 0.33942 1.00000
  F2 F 0.97853 0.08928 0.84181 1.00000
  F3 F 0.02147 0.91072 0.15819 1.00000
  F4 F 0.51844 0.40462 0.66058 1.00000
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