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LiPu4V3N8

Alexandria ALEX

Alex-ID: agm044294293 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiPu4V3N8
Alex-ID
agm044294293
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.03
ų
Cell a
6.3156
Å
Cell b
6.3156
Å
Cell c
6.3156
Å
α angle
61.98
°
β angle
61.98
°
γ angle
61.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu4V3N8
Li
1.00 · 6.3%
Pu
4.00 · 25.0%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-1.1881
eV/atom
Corrected total energy
-169.2268
eV
Raw total energy
-169.2268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.7996
Total magnetisation
18.3570
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuVN2 Li7VN4 Pu2N3

Computed at

2024-10-14 18:25:09.022745

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: agm044294293).

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 agm044294293
data_agm044294293
_cell_length_a     6.31559
_cell_length_b     6.31559
_cell_length_c     6.31559
_cell_angle_alpha  61.98294
_cell_angle_beta   61.98294
_cell_angle_gamma  61.98294
_cell_volume       186.02694
_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 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74991 0.27620 0.74991 1.00000
  N2 N 0.74991 0.74991 0.27620 1.00000
  N3 N 0.73964 0.73964 0.73964 1.00000
  N4 N 0.27620 0.74991 0.74991 1.00000
  N5 N 0.72380 0.25009 0.25009 1.00000
  N6 N 0.26036 0.26036 0.26036 1.00000
  N7 N 0.25009 0.25009 0.72380 1.00000
  N8 N 0.25009 0.72380 0.25009 1.00000
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