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LiV

Alexandria ALEX

Alex-ID: agm004464604 · Space group: Pm-3n (#223)

Basic Information

Formula
LiV
Alex-ID
agm004464604
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
403.89
ų
Cell a
7.3919
Å
Cell b
7.3919
Å
Cell c
7.3919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV
Li
6.00 · 50.0%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
2.0607
eV/atom
Formation energy
2.0607
eV/atom
Corrected total energy
-41.4662
eV
Raw total energy
-41.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6483
Total magnetisation
25.2619
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

V Li

Computed at

2022-05-31 12:41:26.703107

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: agm004464604).

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 agm004464604
data_agm004464604
_cell_length_a     7.39189
_cell_length_b     7.39189
_cell_length_c     7.39189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.89258
_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 0.25000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.25000 1.00000
  Li4 Li 0.50000 0.00000 0.75000 1.00000
  Li5 Li 0.00000 0.25000 0.50000 1.00000
  Li6 Li 0.00000 0.75000 0.50000 1.00000
  V1 V 0.25000 0.00000 0.50000 1.00000
  V2 V 0.75000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.25000 1.00000
  V4 V 0.00000 0.50000 0.75000 1.00000
  V5 V 0.50000 0.25000 0.00000 1.00000
  V6 V 0.50000 0.75000 0.00000 1.00000
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