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Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005240148 · Space group: P1 (#1)

Basic Information

Formula
Li3V4(OF3)3
Alex-ID
agm005240148
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.29
ų
Cell a
5.1244
Å
Cell b
5.5046
Å
Cell c
7.7046
Å
α angle
94.95
°
β angle
91.23
°
γ angle
92.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V4(OF3)3
Li
3.00 · 15.8%
V
4.00 · 21.1%
O
3.00 · 15.8%
F
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-2.9465
eV/atom
Corrected total energy
-125.8590
eV
Raw total energy
-117.0241
eV

Electronic Structure

Indirect band gap
1.0369
eV
Direct band gap
1.2047
eV
DOS at Fermi level
-0.0123
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B3C4D9_5_spg1

Decomposition

LiV3(OF3)2 V2O3 LiF

Computed at

2023-05-07 20:59:06.975233

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: agm005240148).

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 agm005240148
data_agm005240148
_cell_length_a     5.12441
_cell_length_b     5.50461
_cell_length_c     7.70460
_cell_angle_alpha  94.94818
_cell_angle_beta   91.23298
_cell_angle_gamma  92.24616
_cell_volume       216.28658
_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 0.97722 0.60544 0.21633 1.00000
  Li2 Li 0.51077 0.04847 0.19318 1.00000
  Li3 Li 0.49498 0.93053 0.80820 1.00000
  V1 V 0.99077 0.99411 0.50248 1.00000
  V2 V 0.51273 0.51578 0.49646 1.00000
  V3 V 0.49902 0.49468 0.99428 1.00000
  V4 V 0.00416 0.00357 0.99848 1.00000
  O1 O 0.80451 0.70108 0.43913 1.00000
  O2 O 0.70275 0.79960 0.05276 1.00000
  O3 O 0.32638 0.17883 0.96151 1.00000
  F1 F 0.85044 0.02184 0.74994 1.00000
  F2 F 0.82099 0.31192 0.08386 1.00000
  F3 F 0.68890 0.19021 0.41748 1.00000
  F4 F 0.61283 0.50519 0.74470 1.00000
  F5 F 0.35358 0.50584 0.25102 1.00000
  F6 F 0.31639 0.83090 0.58099 1.00000
  F7 F 0.19438 0.31088 0.54851 1.00000
  F8 F 0.19156 0.69374 0.92848 1.00000
  F9 F 0.14612 0.96811 0.25339 1.00000
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