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Li2VF7

Alexandria ALEX

Alex-ID: agm005506236 · Space group: Imm2 (#44)

Basic Information

Formula
Li2VF7
Alex-ID
agm005506236
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.09
ų
Cell a
5.8276
Å
Cell b
5.8276
Å
Cell c
5.8276
Å
α angle
118.54
°
β angle
111.13
°
γ angle
99.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VF7
Li
2.00 · 20.0%
V
1.00 · 10.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-2.9278
eV/atom
Corrected total energy
-52.1680
eV
Raw total energy
-50.4860
eV

Electronic Structure

Indirect band gap
0.8799
eV
Direct band gap
0.8992
eV
DOS at Fermi level
-0.1792
Total magnetisation
0.0703
μB

Additional Information

Prototype ID

AB2C7_129_spg44

Decomposition

LiVF6 LiF

Computed at

2023-03-20 07:18:50.148194

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: agm005506236).

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 agm005506236
data_agm005506236
_cell_length_a     5.82763
_cell_length_b     5.82763
_cell_length_c     5.82763
_cell_angle_alpha  118.54209
_cell_angle_beta   111.13440
_cell_angle_gamma  99.30203
_cell_volume       148.08939
_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 0.86886 0.63476 0.23410 1.00000
  Li2 Li 0.40065 0.63476 0.76590 1.00000
  V1 V 0.50823 0.00823 0.50000 1.00000
  F1 F 0.69056 0.21181 0.91023 1.00000
  F2 F 0.30158 0.21181 0.52125 1.00000
  F3 F 0.25288 0.75288 0.50000 1.00000
  F4 F 0.74679 0.74679 0.00000 1.00000
  F5 F 0.69056 0.78033 0.47875 1.00000
  F6 F 0.30158 0.78033 0.08977 1.00000
  F7 F 0.74111 0.24111 0.50000 1.00000
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