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Nd4PuN5

Alexandria ALEX

Alex-ID: agm066412702 · Space group: R-3m (#166)

Basic Information

Formula
Nd4PuN5
Alex-ID
agm066412702
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.53
ų
Cell a
14.8993
Å
Cell b
14.8993
Å
Cell c
14.8993
Å
α angle
13.92
°
β angle
13.92
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4PuN5
Nd
4.00 · 40.0%
Pu
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5408
eV/atom
Corrected total energy
-88.5921
eV
Raw total energy
-88.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.8213
Total magnetisation
4.5295
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

Nd4PuN5

Computed at

2025-03-17 16:24:59

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: agm066412702).

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 agm066412702
data_agm066412702
_cell_length_a     14.89930
_cell_length_b     14.89930
_cell_length_c     14.89930
_cell_angle_alpha  13.91780
_cell_angle_beta   13.91780
_cell_angle_gamma  13.91780
_cell_volume       166.53099
_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
  Nd1 Nd 0.60045 0.60045 0.60045 1.00000
  Nd2 Nd 0.20009 0.20009 0.20009 1.00000
  Nd3 Nd 0.79991 0.79991 0.79991 1.00000
  Nd4 Nd 0.39955 0.39955 0.39955 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.69487 0.69487 0.69487 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.09781 0.09781 0.09781 1.00000
  N4 N 0.30513 0.30513 0.30513 1.00000
  N5 N 0.90219 0.90219 0.90219 1.00000
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