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LiV2F7

Alexandria ALEX

Alex-ID: agm005234779 · Space group: Cc (#9)

Basic Information

Formula
LiV2F7
Alex-ID
agm005234779
Elements
3
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
251.53
ų
Cell a
4.9311
Å
Cell b
4.9311
Å
Cell c
10.5326
Å
α angle
84.24
°
β angle
84.24
°
γ angle
82.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2F7
Li
2.00 · 10.0%
V
4.00 · 20.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-3.1340
eV/atom
Corrected total energy
-122.8693
eV
Raw total energy
-116.1413
eV

Electronic Structure

Indirect band gap
2.5649
eV
Direct band gap
2.6864
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C7_220_spg9

Decomposition

LiVF4 VF3

Computed at

2023-05-08 05:13:43.434181

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: agm005234779).

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 agm005234779
data_agm005234779
_cell_length_a     4.93110
_cell_length_b     4.93110
_cell_length_c     10.53263
_cell_angle_alpha  84.23544
_cell_angle_beta   84.23544
_cell_angle_gamma  82.29480
_cell_volume       251.52829
_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 0.29462 0.63131 0.98135 1.00000
  Li2 Li 0.63131 0.29462 0.48135 1.00000
  V1 V 0.76517 0.68429 0.74771 1.00000
  V2 V 0.68429 0.76517 0.24771 1.00000
  V3 V 0.30981 0.23655 0.75027 1.00000
  V4 V 0.23655 0.30981 0.25027 1.00000
  F1 F 0.48097 0.91170 0.86661 1.00000
  F2 F 0.57350 0.99828 0.63045 1.00000
  F3 F 0.97042 0.02406 0.25352 1.00000
  F4 F 0.05041 0.46708 0.63497 1.00000
  F5 F 0.55096 0.40608 0.85923 1.00000
  F6 F 0.04101 0.47196 0.86896 1.00000
  F7 F 0.54047 0.49939 0.63616 1.00000
  F8 F 0.40608 0.55096 0.35923 1.00000
  F9 F 0.99828 0.57350 0.13045 1.00000
  F10 F 0.49939 0.54047 0.13616 1.00000
  F11 F 0.91170 0.48097 0.36661 1.00000
  F12 F 0.02406 0.97042 0.75352 1.00000
  F13 F 0.47196 0.04101 0.36896 1.00000
  F14 F 0.46708 0.05041 0.13497 1.00000
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