LiTiVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010348870 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiTiVAs2(O4F)2

Alex-ID

agm010348870

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

393.26

Å³

Cell a

5.3929

Cell b

7.5991

Cell c

10.7662

α angle

103.18

β angle

97.88

γ angle

109.71

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiTiVAs2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0124

eV/atom

Formation energy

-2.4644

eV/atom

Corrected total energy

-215.3979

Raw total energy

-200.7972

Electronic Structure

Indirect band gap

1.3805

Direct band gap

1.3869

DOS at Fermi level

-0.0008

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

LiVAsO4F VAsO4 TiO2 TiAs2O7 Li2TiF6

Computed at

2025-02-02 09:28:19

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: agm010348870).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010348870
data_agm010348870
_cell_length_a     5.39293
_cell_length_b     7.59913
_cell_length_c     10.76621
_cell_angle_alpha  103.17524
_cell_angle_beta   97.87632
_cell_angle_gamma  109.71316
_cell_volume       393.25710
_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 0.06472 0.13181 0.30426 1.00000
  Li2 Li 0.93528 0.86819 0.69574 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50413 0.06490 0.81780 1.00000
  As2 As 0.99595 0.55935 0.31451 1.00000
  As3 As 0.00405 0.44065 0.68549 1.00000
  As4 As 0.49587 0.93510 0.18220 1.00000
  O1 O 0.73644 0.95527 0.83609 1.00000
  O2 O 0.21676 0.44252 0.34233 1.00000
  O3 O 0.64408 0.31093 0.88024 1.00000
  O4 O 0.32507 0.98728 0.65727 1.00000
  O5 O 0.15546 0.80873 0.37941 1.00000
  O6 O 0.83783 0.49520 0.15514 1.00000
  O7 O 0.24150 0.96418 0.88934 1.00000
  O8 O 0.74445 0.47617 0.39466 1.00000
  O9 O 0.25555 0.52383 0.60534 1.00000
  O10 O 0.75850 0.03582 0.11066 1.00000
  O11 O 0.16217 0.50480 0.84486 1.00000
  O12 O 0.84454 0.19127 0.62059 1.00000
  O13 O 0.67493 0.01272 0.34273 1.00000
  O14 O 0.35592 0.68907 0.11976 1.00000
  O15 O 0.78324 0.55748 0.65767 1.00000
  O16 O 0.26356 0.04473 0.16391 1.00000
  F1 F 0.87625 0.72445 0.97828 1.00000
  F2 F 0.35837 0.21315 0.46851 1.00000
  F3 F 0.64163 0.78685 0.53149 1.00000
  F4 F 0.12375 0.27555 0.02172 1.00000

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