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PuNp3(MoN3)2

Alexandria ALEX

Alex-ID: agm033247399 · Space group: C2/m (#12)

Basic Information

Formula
PuNp3(MoN3)2
Alex-ID
agm033247399
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.11
ų
Cell a
7.3369
Å
Cell b
7.3369
Å
Cell c
6.5599
Å
α angle
80.13
°
β angle
80.13
°
γ angle
26.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp3(MoN3)2
Pu
1.00 · 8.3%
Np
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-1.0927
eV/atom
Corrected total energy
-135.6438
eV
Raw total energy
-135.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.1261
Total magnetisation
12.5789
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pu4NpN5 NpMoN2 NpN

Computed at

2024-10-15 12:51:45.440521

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: agm033247399).

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 agm033247399
data_agm033247399
_cell_length_a     7.33694
_cell_length_b     7.33694
_cell_length_c     6.55988
_cell_angle_alpha  80.13075
_cell_angle_beta   80.13075
_cell_angle_gamma  26.31690
_cell_volume       154.10761
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.17290 0.17290 0.18451 1.00000
  Np3 Np 0.82710 0.82710 0.81549 1.00000
  Mo1 Mo 0.16184 0.16184 0.67631 1.00000
  Mo2 Mo 0.83816 0.83816 0.32369 1.00000
  N1 N 0.66620 0.66620 0.91380 1.00000
  N2 N 0.32687 0.32687 0.56101 1.00000
  N3 N 0.33380 0.33380 0.08620 1.00000
  N4 N 0.99846 0.99846 0.25527 1.00000
  N5 N 0.00154 0.00154 0.74473 1.00000
  N6 N 0.67313 0.67313 0.43899 1.00000
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