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LiPu(MoN3)2

Alexandria ALEX

Alex-ID: agm015508310 · Space group: C2/c (#15)

Basic Information

Formula
LiPu(MoN3)2
Alex-ID
agm015508310
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
292.43
ų
Cell a
7.1844
Å
Cell b
7.1844
Å
Cell c
6.2622
Å
α angle
72.40
°
β angle
72.40
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu(MoN3)2
Li
2.00 · 10.0%
Pu
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-0.6490
eV/atom
Corrected total energy
-184.2264
eV
Raw total energy
-184.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
12.6585
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Li2Pu(MoN2)3 LiN3 MoN2 Pu3MoN6

Computed at

2024-10-15 11:40:29.327675

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: agm015508310).

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 agm015508310
data_agm015508310
_cell_length_a     7.18442
_cell_length_b     7.18442
_cell_length_c     6.26217
_cell_angle_alpha  72.39830
_cell_angle_beta   72.39830
_cell_angle_gamma  79.93540
_cell_volume       292.43297
_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 0.28597 0.71403 0.75000 1.00000
  Li2 Li 0.71403 0.28597 0.25000 1.00000
  Pu1 Pu 0.91566 0.08434 0.75000 1.00000
  Pu2 Pu 0.08434 0.91566 0.25000 1.00000
  Mo1 Mo 0.79418 0.61942 0.76931 1.00000
  Mo2 Mo 0.38058 0.20582 0.73069 1.00000
  Mo3 Mo 0.20582 0.38058 0.23069 1.00000
  Mo4 Mo 0.61942 0.79418 0.26931 1.00000
  N1 N 0.98894 0.80127 0.64279 1.00000
  N2 N 0.19873 0.01106 0.85721 1.00000
  N3 N 0.01106 0.19873 0.35721 1.00000
  N4 N 0.80127 0.98894 0.14279 1.00000
  N5 N 0.90860 0.37258 0.78639 1.00000
  N6 N 0.62742 0.09140 0.71361 1.00000
  N7 N 0.09140 0.62742 0.21361 1.00000
  N8 N 0.37258 0.90860 0.28639 1.00000
  N9 N 0.61957 0.66967 0.57880 1.00000
  N10 N 0.33033 0.38043 0.92120 1.00000
  N11 N 0.38043 0.33033 0.42120 1.00000
  N12 N 0.66967 0.61957 0.07880 1.00000
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