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HEAS Data Platform · Materials Science Database

Li6VN4

Alexandria ALEX

Alex-ID: agm006043370 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Li6VN4
Alex-ID
agm006043370
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
213.75
ų
Cell a
4.9295
Å
Cell b
6.5849
Å
Cell c
6.5849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6VN4
Li
12.00 · 54.5%
V
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.8066
eV/atom
Corrected total energy
-122.5683
eV
Raw total energy
-122.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3587
Total magnetisation
2.0041
μB

Additional Information

Prototype ID

AB4C6_0_spg137

Decomposition

LiVN2 Li7VN4 LiN3

Computed at

2023-10-06 08:39:07

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: agm006043370).

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 agm006043370
data_agm006043370
_cell_length_a     4.92948
_cell_length_b     6.58493
_cell_length_c     6.58493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.74838
_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 0.50000 0.71151 0.28849 1.00000
  Li2 Li 0.50000 0.28849 0.28849 1.00000
  Li3 Li 0.09310 0.00000 0.50000 1.00000
  Li4 Li 0.59310 0.00000 0.50000 1.00000
  Li5 Li 0.50000 0.28849 0.71151 1.00000
  Li6 Li 0.50000 0.71151 0.71151 1.00000
  Li7 Li 0.00000 0.78849 0.78849 1.00000
  Li8 Li 0.00000 0.21151 0.78849 1.00000
  Li9 Li 0.90690 0.50000 0.00000 1.00000
  Li10 Li 0.40690 0.50000 0.00000 1.00000
  Li11 Li 0.00000 0.78849 0.21151 1.00000
  Li12 Li 0.00000 0.21151 0.21151 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  N1 N 0.30894 0.00000 0.23837 1.00000
  N2 N 0.80894 0.73837 0.50000 1.00000
  N3 N 0.80894 0.26163 0.50000 1.00000
  N4 N 0.30894 0.00000 0.76163 1.00000
  N5 N 0.19106 0.50000 0.73837 1.00000
  N6 N 0.69106 0.23837 0.00000 1.00000
  N7 N 0.69106 0.76163 0.00000 1.00000
  N8 N 0.19106 0.50000 0.26163 1.00000
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