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Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005254037 · Space group: P1 (#1)

Basic Information

Formula
Li3V4(OF3)3
Alex-ID
agm005254037
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.85
ų
Cell a
5.4959
Å
Cell b
5.8362
Å
Cell c
9.6291
Å
α angle
99.24
°
β angle
85.23
°
γ angle
121.53
°

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
0.1772
eV/atom
Formation energy
-2.8639
eV/atom
Corrected total energy
-124.2899
eV
Raw total energy
-115.4550
eV

Electronic Structure

Indirect band gap
1.6718
eV
Direct band gap
1.6920
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B3C4D9_7_spg1

Decomposition

LiV3(OF3)2 V2O3 LiF

Computed at

2023-05-08 02:13:54.462446

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: agm005254037).

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 agm005254037
data_agm005254037
_cell_length_a     5.49592
_cell_length_b     5.83621
_cell_length_c     9.62913
_cell_angle_alpha  99.23970
_cell_angle_beta   85.23017
_cell_angle_gamma  121.52880
_cell_volume       259.84741
_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 0.80562 0.65379 0.68335 1.00000
  Li2 Li 0.21226 0.26312 0.35315 1.00000
  Li3 Li 0.72271 0.51010 0.14181 1.00000
  V1 V 0.00193 0.09849 0.97984 1.00000
  V2 V 0.61387 0.95608 0.23077 1.00000
  V3 V 0.46782 0.98956 0.52564 1.00000
  V4 V 0.48543 0.07440 0.83178 1.00000
  O1 O 0.40341 0.07156 0.34345 1.00000
  O2 O 0.53561 0.25729 0.67556 1.00000
  O3 O 0.07428 0.88138 0.84434 1.00000
  F1 F 0.82732 0.05216 0.42036 1.00000
  F2 F 0.94972 0.90108 0.14291 1.00000
  F3 F 0.90347 0.31599 0.16518 1.00000
  F4 F 0.45704 0.57982 0.26664 1.00000
  F5 F 0.44004 0.33106 0.99438 1.00000
  F6 F 0.56169 0.82428 0.68191 1.00000
  F7 F 0.54589 0.89493 0.00320 1.00000
  F8 F 0.08308 0.69405 0.53402 1.00000
  F9 F 0.91993 0.30606 0.87573 1.00000
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