Li6V2O5F2

Alexandria ALEX

Alex-ID: agm005289197 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li6V2O5F2

Alex-ID

agm005289197

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

292.33

Å³

Cell a

5.8776

Cell b

5.8713

Cell c

9.8774

α angle

90.45

β angle

99.08

γ angle

119.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li6V2O5F2

12.00 · 40.0%

4.00 · 13.3%

10.00 · 33.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0971

eV/atom

Formation energy

-2.4751

eV/atom

Corrected total energy

-188.9566

Raw total energy

-175.2057

Electronic Structure

Indirect band gap

1.2436

Direct band gap

1.2637

DOS at Fermi level

-0.0058

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

A2B2C5D6_0_spg1

Decomposition

LiVO2 LiF Li2O

Computed at

2023-05-14 04:31:16.492105

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: agm005289197).

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 agm005289197
data_agm005289197
_cell_length_a     5.87765
_cell_length_b     5.87127
_cell_length_c     9.87740
_cell_angle_alpha  90.44531
_cell_angle_beta   99.07805
_cell_angle_gamma  119.22274
_cell_volume       292.32786
_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 0.13937 0.48233 0.61010 1.00000
  Li2 Li 0.12416 0.90516 0.59362 1.00000
  Li3 Li 0.13642 0.66431 0.10353 1.00000
  Li4 Li 0.13913 0.21691 0.09887 1.00000
  Li5 Li 0.39436 0.33137 0.87821 1.00000
  Li6 Li 0.42100 0.08005 0.39326 1.00000
  Li7 Li 0.58409 0.92079 0.61210 1.00000
  Li8 Li 0.57991 0.65924 0.10587 1.00000
  Li9 Li 0.87982 0.81829 0.90465 1.00000
  Li10 Li 0.86321 0.30531 0.89214 1.00000
  Li11 Li 0.85669 0.07114 0.41120 1.00000
  Li12 Li 0.86200 0.52522 0.39094 1.00000
  V1 V 0.39087 0.82268 0.87479 1.00000
  V2 V 0.36317 0.55227 0.36836 1.00000
  V3 V 0.62737 0.43766 0.63413 1.00000
  V4 V 0.63345 0.19224 0.13226 1.00000
  O1 O 0.24272 0.50534 0.97427 1.00000
  O2 O 0.24506 0.74363 0.47381 1.00000
  O3 O 0.50054 0.13706 0.75507 1.00000
  O4 O 0.50156 0.63276 0.74665 1.00000
  O5 O 0.27328 0.00197 0.00424 1.00000
  O6 O 0.74758 0.00252 0.00887 1.00000
  O7 O 0.49739 0.36494 0.24962 1.00000
  O8 O 0.72072 0.72040 0.49782 1.00000
  O9 O 0.76001 0.25894 0.52762 1.00000
  O10 O 0.99789 0.36152 0.24772 1.00000
  F1 F 0.24081 0.23872 0.50004 1.00000
  F2 F 0.50943 0.86948 0.24949 1.00000
  F3 F 0.00589 0.66535 0.74753 1.00000
  F4 F 0.76209 0.51239 0.01322 1.00000

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