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Li3V4O7F5

Alexandria ALEX

Alex-ID: agm005274688 · Space group: P1 (#1)

Basic Information

Formula
Li3V4O7F5
Alex-ID
agm005274688
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.07
ų
Cell a
5.0742
Å
Cell b
5.3711
Å
Cell c
8.9811
Å
α angle
71.74
°
β angle
105.49
°
γ angle
117.46
°

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
0.0863
eV/atom
Formation energy
-2.6980
eV/atom
Corrected total energy
-135.2877
eV
Raw total energy
-123.6436
eV

Electronic Structure

Indirect band gap
1.0103
eV
Direct band gap
1.1417
eV
DOS at Fermi level
-0.0170
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B4C5D7_4_spg1

Decomposition

Li3VF6 V4O9 LiF VO2

Computed at

2023-05-07 22:54:46.762149

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: agm005274688).

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 agm005274688
data_agm005274688
_cell_length_a     5.07424
_cell_length_b     5.37107
_cell_length_c     8.98109
_cell_angle_alpha  71.74213
_cell_angle_beta   105.49221
_cell_angle_gamma  117.45519
_cell_volume       204.07132
_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 0.79795 0.00144 0.60009 1.00000
  Li2 Li 0.56357 0.28280 0.85277 1.00000
  Li3 Li 0.44251 0.73914 0.14344 1.00000
  V1 V 0.80531 0.24990 0.26179 1.00000
  V2 V 0.53687 0.50096 0.48583 1.00000
  V3 V 0.20559 0.70461 0.76086 1.00000
  V4 V 0.01061 0.01577 0.99952 1.00000
  O1 O 0.80601 0.58614 0.68413 1.00000
  O2 O 0.80169 0.14666 0.06809 1.00000
  O3 O 0.72776 0.87416 0.37631 1.00000
  O4 O 0.68229 0.30470 0.43774 1.00000
  O5 O 0.25139 0.39331 0.87744 1.00000
  O6 O 0.16991 0.83488 0.93106 1.00000
  O7 O 0.18849 0.44173 0.30990 1.00000
  F1 F 0.74233 0.61237 0.12230 1.00000
  F2 F 0.67718 0.96457 0.80542 1.00000
  F3 F 0.32577 0.06542 0.18071 1.00000
  F4 F 0.31835 0.68088 0.57229 1.00000
  F5 F 0.25579 0.13045 0.63305 1.00000
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