LiV2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010370147 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiV2As2(O4F)2

Alex-ID

agm010370147

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

391.03

Å³

Cell a

5.3578

Cell b

7.5413

Cell c

10.6130

α angle

102.76

β angle

98.74

γ angle

106.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiV2As2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0040

eV/atom

Formation energy

-2.2567

eV/atom

Corrected total energy

-211.6161

Raw total energy

-193.6515

Electronic Structure

Indirect band gap

0.9663

Direct band gap

0.9754

DOS at Fermi level

-0.0975

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C2D2E8_33_spg2

Decomposition

LiVAsO4F VOF2 VAs2O7

Computed at

2025-01-26 06:47:35

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: agm010370147).

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 agm010370147
data_agm010370147
_cell_length_a     5.35781
_cell_length_b     7.54129
_cell_length_c     10.61304
_cell_angle_alpha  102.75935
_cell_angle_beta   98.73737
_cell_angle_gamma  106.20557
_cell_volume       391.03228
_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 0.83407 0.58068 0.78017 1.00000
  Li2 Li 0.16593 0.41932 0.21983 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.76424 0.75230 0.25181 1.00000
  V4 V 0.23576 0.24770 0.74819 1.00000
  As1 As 0.87516 0.19898 0.43763 1.00000
  As2 As 0.38847 0.69589 0.94676 1.00000
  As3 As 0.61153 0.30411 0.05324 1.00000
  As4 As 0.12484 0.80102 0.56237 1.00000
  O1 O 0.67635 0.34423 0.42468 1.00000
  O2 O 0.43636 0.66325 0.10131 1.00000
  O3 O 0.22258 0.86411 0.93815 1.00000
  O4 O 0.68255 0.98393 0.33127 1.00000
  O5 O 0.31567 0.23063 0.10298 1.00000
  O6 O 0.92968 0.18983 0.59766 1.00000
  O7 O 0.16082 0.49753 0.83166 1.00000
  O8 O 0.84539 0.69136 0.61421 1.00000
  O9 O 0.15461 0.30864 0.38579 1.00000
  O10 O 0.83918 0.50247 0.16834 1.00000
  O11 O 0.07032 0.81017 0.40234 1.00000
  O12 O 0.68433 0.76937 0.89702 1.00000
  O13 O 0.31745 0.01607 0.66873 1.00000
  O14 O 0.77742 0.13589 0.06185 1.00000
  O15 O 0.56364 0.33675 0.89869 1.00000
  O16 O 0.32365 0.65577 0.57532 1.00000
  F1 F 0.49633 0.60345 0.34415 1.00000
  F2 F 0.99155 0.10088 0.84750 1.00000
  F3 F 0.00845 0.89912 0.15250 1.00000
  F4 F 0.50367 0.39655 0.65585 1.00000

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