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LiTiVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010346255 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiVAs2(O4F)2
Alex-ID
agm010346255
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.15
ų
Cell a
5.4063
Å
Cell b
5.5157
Å
Cell c
7.6066
Å
α angle
107.49
°
β angle
109.70
°
γ angle
97.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiVAs2(O4F)2
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
V
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-2.4718
eV/atom
Corrected total energy
-107.8108
eV
Raw total energy
-100.5105
eV

Electronic Structure

Indirect band gap
1.7228
eV
Direct band gap
1.7536
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_24_spg2

Decomposition

LiVAsO4F VAsO4 TiO2 TiAs2O7 Li2TiF6

Computed at

2024-12-19 06:57:17

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: agm010346255).

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 agm010346255
data_agm010346255
_cell_length_a     5.40630
_cell_length_b     5.51573
_cell_length_c     7.60656
_cell_angle_alpha  107.49081
_cell_angle_beta   109.69571
_cell_angle_gamma  97.13782
_cell_volume       197.15120
_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 0.74221 0.37329 0.81489 1.00000
  Ti1 Ti 0.99614 0.99275 0.00664 1.00000
  V1 V 0.99348 0.99127 0.50015 1.00000
  As1 As 0.67396 0.35937 0.24429 1.00000
  As2 As 0.30726 0.62962 0.75536 1.00000
  O1 O 0.67792 0.68013 0.33927 1.00000
  O2 O 0.76978 0.23782 0.43180 1.00000
  O3 O 0.34237 0.19538 0.07934 1.00000
  O4 O 0.07975 0.66434 0.87174 1.00000
  O5 O 0.85532 0.30159 0.09167 1.00000
  O6 O 0.64051 0.76235 0.92608 1.00000
  O7 O 0.23766 0.76580 0.57702 1.00000
  O8 O 0.32044 0.30847 0.66778 1.00000
  F1 F 0.88215 0.05564 0.74670 1.00000
  F2 F 0.09653 0.95306 0.25831 1.00000
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