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Li3V4O7F5

Alexandria ALEX

Alex-ID: agm005223529 · Space group: P1 (#1)

Basic Information

Formula
Li3V4O7F5
Alex-ID
agm005223529
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.19
ų
Cell a
5.5745
Å
Cell b
5.7206
Å
Cell c
9.2011
Å
α angle
105.51
°
β angle
92.88
°
γ angle
111.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V4O7F5
Li
3.00 · 15.8%
V
4.00 · 21.1%
O
7.00 · 36.8%
F
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-2.6583
eV/atom
Corrected total energy
-134.5335
eV
Raw total energy
-122.8895
eV

Electronic Structure

Indirect band gap
1.3826
eV
Direct band gap
1.4169
eV
DOS at Fermi level
-0.0006
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B4C5D7_2_spg1

Decomposition

Li3VF6 V4O9 LiF VO2

Computed at

2023-05-08 02:06:08.194641

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: agm005223529).

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 agm005223529
data_agm005223529
_cell_length_a     5.57454
_cell_length_b     5.72057
_cell_length_c     9.20113
_cell_angle_alpha  105.51431
_cell_angle_beta   92.87586
_cell_angle_gamma  111.62201
_cell_volume       259.18616
_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 0.49620 0.40876 0.23382 1.00000
  Li2 Li 0.94121 0.58636 0.63701 1.00000
  Li3 Li 0.69530 0.49638 0.91757 1.00000
  V1 V 0.40984 0.00724 0.46683 1.00000
  V2 V 0.00507 0.06875 0.99773 1.00000
  V3 V 0.89565 0.09145 0.31832 1.00000
  V4 V 0.39329 0.93291 0.84216 1.00000
  O1 O 0.78648 0.16102 0.90867 1.00000
  O2 O 0.60590 0.15571 0.31541 1.00000
  O3 O 0.36714 0.22415 0.98476 1.00000
  O4 O 0.03177 0.76642 0.86460 1.00000
  O5 O 0.11610 0.27598 0.21575 1.00000
  O6 O 0.10075 0.89223 0.37151 1.00000
  O7 O 0.33710 0.89558 0.64793 1.00000
  F1 F 0.59474 0.77590 0.40283 1.00000
  F2 F 0.04646 0.33288 0.51670 1.00000
  F3 F 0.45818 0.64490 0.86341 1.00000
  F4 F 0.79385 0.81032 0.11006 1.00000
  F5 F 0.58235 0.34956 0.60404 1.00000
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