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Li4V7O9F7

Alexandria ALEX

Alex-ID: agm005260035 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4V7O9F7
Alex-ID
agm005260035
Elements
4
Sites
27
Space group
Cm (#8)
Crystal system
monoclinic
Volume
315.84
ų
Cell a
6.0464
Å
Cell b
6.0464
Å
Cell c
10.6563
Å
α angle
72.65
°
β angle
72.65
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V7O9F7
Li
4.00 · 14.8%
V
7.00 · 25.9%
O
9.00 · 33.3%
F
7.00 · 25.9%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-2.7241
eV/atom
Corrected total energy
-199.6028
eV
Raw total energy
-181.5081
eV

Electronic Structure

Indirect band gap
1.1324
eV
Direct band gap
1.2024
eV
DOS at Fermi level
-0.0095
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A4B7C7D9_0_spg8

Decomposition

LiV3(OF3)2 V2O3 LiF

Computed at

2023-05-11 00:46:05.725156

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: agm005260035).

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 agm005260035
data_agm005260035
_cell_length_a     6.04639
_cell_length_b     6.04639
_cell_length_c     10.65632
_cell_angle_alpha  72.64946
_cell_angle_beta   72.64946
_cell_angle_gamma  59.69343
_cell_volume       315.83590
_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 0.99328 0.99328 0.99203 1.00000
  Li2 Li 0.38578 0.38578 0.88229 1.00000
  Li3 Li 0.87372 0.87372 0.37473 1.00000
  Li4 Li 0.49112 0.49112 0.49276 1.00000
  V1 V 0.70451 0.70451 0.92644 1.00000
  V2 V 0.41520 0.94121 0.69262 1.00000
  V3 V 0.44016 0.94459 0.19264 1.00000
  V4 V 0.94121 0.41520 0.69262 1.00000
  V5 V 0.42939 0.42939 0.19980 1.00000
  V6 V 0.18382 0.18382 0.43670 1.00000
  V7 V 0.94459 0.44016 0.19264 1.00000
  O1 O 0.57043 0.57043 0.28520 1.00000
  O2 O 0.79015 0.79015 0.06309 1.00000
  O3 O 0.28544 0.28544 0.56697 1.00000
  O4 O 0.58989 0.58989 0.81260 1.00000
  O5 O 0.08245 0.08245 0.80306 1.00000
  O6 O 0.53323 0.07940 0.31124 1.00000
  O7 O 0.07940 0.53323 0.31124 1.00000
  O8 O 0.08082 0.08082 0.30712 1.00000
  O9 O 0.31394 0.31394 0.08306 1.00000
  F1 F 0.32062 0.82103 0.56176 1.00000
  F2 F 0.05526 0.55609 0.81188 1.00000
  F3 F 0.78920 0.78920 0.57615 1.00000
  F4 F 0.80544 0.33634 0.06011 1.00000
  F5 F 0.33634 0.80544 0.06011 1.00000
  F6 F 0.82103 0.32062 0.56176 1.00000
  F7 F 0.55609 0.05526 0.81188 1.00000
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