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LiVNi5

Alexandria ALEX

Alex-ID: agm005803544 · Space group: P4/mmm (#123)

Basic Information

Formula
LiVNi5
Alex-ID
agm005803544
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.08
ų
Cell a
4.0321
Å
Cell b
4.0321
Å
Cell c
5.2331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVNi5
Li
1.00 · 14.3%
V
1.00 · 14.3%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3102
eV/atom
Formation energy
0.1490
eV/atom
Corrected total energy
-38.9091
eV
Raw total energy
-38.9091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

LiVNi6 VNi3 LiNi

Computed at

2023-07-14 08:45:16.797268

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: agm005803544).

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 agm005803544
data_agm005803544
_cell_length_a     4.03206
_cell_length_b     4.03206
_cell_length_c     5.23307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99997
_cell_volume       85.07653
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.75752 1.00000
  Ni2 Ni 0.00000 0.50000 0.24248 1.00000
  Ni3 Ni 0.50000 0.00000 0.75752 1.00000
  Ni4 Ni 0.50000 0.00000 0.24248 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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