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LiVNi6

Alexandria ALEX

Alex-ID: agm005750075 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiVNi6
Alex-ID
agm005750075
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
353.66
ų
Cell a
6.1225
Å
Cell b
6.1225
Å
Cell c
10.0147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVNi6
Li
4.00 · 12.5%
V
4.00 · 12.5%
Ni
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-187.2337
eV
Raw total energy
-187.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.5731
Total magnetisation
4.5893
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

LiVNi6

Computed at

2023-07-24 23:52:38.614538

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: agm005750075).

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 agm005750075
data_agm005750075
_cell_length_a     6.12245
_cell_length_b     6.12245
_cell_length_c     10.01469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.59373
_cell_volume       353.65738
_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 0.75243 0.24757 0.00000 1.00000
  Li2 Li 0.24757 0.75243 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.75200 1.00000
  Li4 Li 0.50000 0.50000 0.24800 1.00000
  V1 V 0.75215 0.24785 0.50000 1.00000
  V2 V 0.24785 0.75215 0.50000 1.00000
  V3 V 0.00000 0.00000 0.75660 1.00000
  V4 V 0.00000 0.00000 0.24340 1.00000
  Ni1 Ni 0.75184 0.24816 0.74873 1.00000
  Ni2 Ni 0.12437 0.37429 0.87451 1.00000
  Ni3 Ni 0.87563 0.62571 0.87451 1.00000
  Ni4 Ni 0.24816 0.75184 0.74873 1.00000
  Ni5 Ni 0.62571 0.87563 0.87451 1.00000
  Ni6 Ni 0.37429 0.12437 0.87451 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.87628 0.62562 0.62401 1.00000
  Ni9 Ni 0.62562 0.87628 0.62401 1.00000
  Ni10 Ni 0.75184 0.24816 0.25127 1.00000
  Ni11 Ni 0.12372 0.37438 0.37599 1.00000
  Ni12 Ni 0.87628 0.62562 0.37599 1.00000
  Ni13 Ni 0.24816 0.75184 0.25127 1.00000
  Ni14 Ni 0.62562 0.87628 0.37599 1.00000
  Ni15 Ni 0.37438 0.12372 0.37599 1.00000
  Ni16 Ni 0.50000 0.50000 0.00000 1.00000
  Ni17 Ni 0.87563 0.62571 0.12549 1.00000
  Ni18 Ni 0.62571 0.87563 0.12549 1.00000
  Ni19 Ni 0.00000 0.00000 0.50000 1.00000
  Ni20 Ni 0.37438 0.12372 0.62401 1.00000
  Ni21 Ni 0.12372 0.37438 0.62401 1.00000
  Ni22 Ni 0.00000 0.00000 0.00000 1.00000
  Ni23 Ni 0.37429 0.12437 0.12549 1.00000
  Ni24 Ni 0.12437 0.37429 0.12549 1.00000
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