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Li2V3PbN6

Alexandria ALEX

Alex-ID: agm038812720 · Space group: C2/m (#12)

Basic Information

Formula
Li2V3PbN6
Alex-ID
agm038812720
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.63
ų
Cell a
5.1051
Å
Cell b
5.1051
Å
Cell c
5.7599
Å
α angle
82.10
°
β angle
82.10
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V3PbN6
Li
2.00 · 16.7%
V
3.00 · 25.0%
Pb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
-0.6389
eV/atom
Corrected total energy
-90.2739
eV
Raw total energy
-90.2739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.7167
Total magnetisation
0.9199
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

LiVN2 LiN3 VN Pb

Computed at

2024-08-08 01:04:54.133752

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: agm038812720).

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 agm038812720
data_agm038812720
_cell_length_a     5.10506
_cell_length_b     5.10506
_cell_length_c     5.75988
_cell_angle_alpha  82.10344
_cell_angle_beta   82.10344
_cell_angle_gamma  120.25892
_cell_volume       124.62938
_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 0.66705 0.33295 0.00000 1.00000
  Li2 Li 0.33295 0.66705 0.00000 1.00000
  V1 V 0.82357 0.17643 0.50000 1.00000
  V2 V 0.17643 0.82357 0.50000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.55655 0.89954 0.29726 1.00000
  N2 N 0.76251 0.76251 0.69298 1.00000
  N3 N 0.44345 0.10046 0.70274 1.00000
  N4 N 0.89954 0.55655 0.29726 1.00000
  N5 N 0.23749 0.23749 0.30702 1.00000
  N6 N 0.10046 0.44345 0.70274 1.00000
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