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HEAS Data Platform · Materials Science Database

Li3V3O5F3

Alexandria ALEX

Alex-ID: agm005237041 · Space group: P1 (#1)

Basic Information

Formula
Li3V3O5F3
Alex-ID
agm005237041
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.06
ų
Cell a
6.2191
Å
Cell b
5.9774
Å
Cell c
5.9733
Å
α angle
118.12
°
β angle
91.29
°
γ angle
120.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V3O5F3
Li
3.00 · 21.4%
V
3.00 · 21.4%
O
5.00 · 35.7%
F
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-2.6049
eV/atom
Corrected total energy
-98.6183
eV
Raw total energy
-90.0608
eV

Electronic Structure

Indirect band gap
0.7686
eV
Direct band gap
0.7816
eV
DOS at Fermi level
-0.0830
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A3B3C3D5_0_spg8

Decomposition

V3O5 LiF

Computed at

2023-05-06 16:55:45.994123

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: agm005237041).

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 agm005237041
data_agm005237041
_cell_length_a     6.21908
_cell_length_b     5.97737
_cell_length_c     5.97331
_cell_angle_alpha  118.12121
_cell_angle_beta   91.29180
_cell_angle_gamma  120.64353
_cell_volume       158.06318
_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 0.96046 0.69674 0.00069 1.00000
  Li2 Li 0.79449 0.31681 0.25225 1.00000
  Li3 Li 0.37786 0.49824 0.62329 1.00000
  V1 V 0.36849 0.00087 0.61432 1.00000
  V2 V 0.36986 0.49557 0.12669 1.00000
  V3 V 0.89095 0.99842 0.60031 1.00000
  O1 O 0.12186 0.00169 0.40573 1.00000
  O2 O 0.64047 0.57444 0.41060 1.00000
  O3 O 0.57184 0.45196 0.88223 1.00000
  O4 O 0.18258 0.54852 0.38635 1.00000
  O5 O 0.09592 0.42139 0.85762 1.00000
  F1 F 0.63521 0.01031 0.38157 1.00000
  F2 F 0.11537 0.98515 0.85752 1.00000
  F3 F 0.62464 0.99988 0.85082 1.00000
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