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PuZr(MoN3)2

Alexandria ALEX

Alex-ID: agm063450002 · Space group: R3 (#146)

Basic Information

Formula
PuZr(MoN3)2
Alex-ID
agm063450002
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
123.68
ų
Cell a
5.7186
Å
Cell b
5.7186
Å
Cell c
5.7186
Å
α angle
57.19
°
β angle
57.19
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZr(MoN3)2
Pu
1.00 · 10.0%
Zr
1.00 · 10.0%
Mo
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.9131
eV/atom
Corrected total energy
-101.3879
eV
Raw total energy
-101.3879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.4437
Total magnetisation
4.8786
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

Pu3MoN6 Zr3N4 MoN2 PuZrMoN3

Computed at

2024-10-22 17:19:31.558191

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: agm063450002).

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 agm063450002
data_agm063450002
_cell_length_a     5.71859
_cell_length_b     5.71859
_cell_length_c     5.71859
_cell_angle_alpha  57.19267
_cell_angle_beta   57.19267
_cell_angle_gamma  57.19267
_cell_volume       123.68498
_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 0.19947 0.19947 0.19947 1.00000
  Zr1 Zr 0.69572 0.69572 0.69572 1.00000
  Mo1 Mo 0.47583 0.47583 0.47583 1.00000
  Mo2 Mo 0.97575 0.97575 0.97575 1.00000
  N1 N 0.75544 0.12109 0.36950 1.00000
  N2 N 0.12109 0.36950 0.75544 1.00000
  N3 N 0.36950 0.75544 0.12109 1.00000
  N4 N 0.25789 0.83942 0.64829 1.00000
  N5 N 0.83942 0.64829 0.25789 1.00000
  N6 N 0.64829 0.25789 0.83942 1.00000
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