Li7V4O11F

Alexandria ALEX

Alex-ID: agm005263045 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7V4O11F

Alex-ID

agm005263045

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

214.76

Å³

Cell a

5.0266

Cell b

5.0786

Cell c

9.3657

α angle

93.90

β angle

92.55

γ angle

115.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7V4O11F

7.00 · 30.4%

4.00 · 17.4%

11.00 · 47.8%

1.00 · 4.3%

Energy & Stability

Energy above hull

0.0721

eV/atom

Formation energy

-2.4872

eV/atom

Corrected total energy

-163.0368

Raw total energy

-148.5836

Electronic Structure

Indirect band gap

1.0281

Direct band gap

1.0971

DOS at Fermi level

-0.0192

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB4C7D11_4_spg1

Decomposition

Li3VO4 V2O3 LiF

Computed at

2023-05-09 08:49:07.547668

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: agm005263045).

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 agm005263045
data_agm005263045
_cell_length_a     5.02661
_cell_length_b     5.07862
_cell_length_c     9.36570
_cell_angle_alpha  93.89774
_cell_angle_beta   92.54724
_cell_angle_gamma  115.39740
_cell_volume       214.76360
_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 0.38922 0.86478 0.12228 1.00000
  Li2 Li 0.66977 0.50480 0.11002 1.00000
  Li3 Li 0.75019 0.90720 0.35831 1.00000
  Li4 Li 0.12287 0.64940 0.38011 1.00000
  Li5 Li 0.86084 0.36045 0.62330 1.00000
  Li6 Li 0.26068 0.40008 0.85081 1.00000
  Li7 Li 0.62042 0.14059 0.87579 1.00000
  V1 V 0.05289 0.23168 0.12265 1.00000
  V2 V 0.46890 0.27414 0.37258 1.00000
  V3 V 0.55579 0.74935 0.63362 1.00000
  V4 V 0.97353 0.79398 0.87252 1.00000
  O1 O 0.39209 0.54461 0.24512 1.00000
  O2 O 0.74649 0.61244 0.49218 1.00000
  O3 O 0.51141 0.00507 0.50006 1.00000
  O4 O 0.74765 0.87166 0.01379 1.00000
  O5 O 0.88498 0.04461 0.74545 1.00000
  O6 O 0.74990 0.25034 0.25184 1.00000
  O7 O 0.12728 0.98717 0.26908 1.00000
  O8 O 0.30720 0.14325 0.99557 1.00000
  O9 O 0.01314 0.49373 0.00540 1.00000
  O10 O 0.26067 0.74623 0.75720 1.00000
  O11 O 0.63956 0.49006 0.76549 1.00000
  F1 F 0.19272 0.38617 0.51183 1.00000

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