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LiPu2(NbN2)3

Alexandria ALEX

Alex-ID: agm047984030 · Space group: C2/m (#12)

Basic Information

Formula
LiPu2(NbN2)3
Alex-ID
agm047984030
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.55
ų
Cell a
5.5509
Å
Cell b
5.5509
Å
Cell c
5.6608
Å
α angle
80.90
°
β angle
80.90
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu2(NbN2)3
Li
1.00 · 8.3%
Pu
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3363
eV/atom
Corrected total energy
-124.5378
eV
Raw total energy
-124.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
11.6956
Total magnetisation
8.0238
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiPu2(NbN2)3

Computed at

2024-10-14 18:14:40.985765

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: agm047984030).

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 agm047984030
data_agm047984030
_cell_length_a     5.55088
_cell_length_b     5.55088
_cell_length_c     5.66084
_cell_angle_alpha  80.90041
_cell_angle_beta   80.90041
_cell_angle_gamma  120.44417
_cell_volume       142.54606
_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 0.66687 0.33313 0.00000 1.00000
  Pu2 Pu 0.33313 0.66687 0.00000 1.00000
  Nb1 Nb 0.84562 0.15438 0.50000 1.00000
  Nb2 Nb 0.15438 0.84562 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57637 0.90995 0.27087 1.00000
  N2 N 0.75845 0.75845 0.74292 1.00000
  N3 N 0.42363 0.09005 0.72913 1.00000
  N4 N 0.90995 0.57637 0.27087 1.00000
  N5 N 0.24155 0.24155 0.25708 1.00000
  N6 N 0.09005 0.42363 0.72913 1.00000
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