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PrNd3Pu4N8

Alexandria ALEX

Alex-ID: agm044146288 · Space group: R-3m (#166)

Basic Information

Formula
PrNd3Pu4N8
Alex-ID
agm044146288
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.57
ų
Cell a
7.1118
Å
Cell b
7.1118
Å
Cell c
7.1118
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Pu4N8
Pr
1.00 · 6.3%
Nd
3.00 · 18.8%
Pu
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.5010
eV/atom
Corrected total energy
-164.0642
eV
Raw total energy
-164.0642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
25.9841
Total magnetisation
18.5305
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdPuN2 PrPuN2

Computed at

2025-03-05 07:48:41

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: agm044146288).

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 agm044146288
data_agm044146288
_cell_length_a     7.11184
_cell_length_b     7.11184
_cell_length_c     7.11184
_cell_angle_alpha  60.03772
_cell_angle_beta   60.03771
_cell_angle_gamma  60.03771
_cell_volume       254.56722
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75766 0.26033 0.26033 1.00000
  N2 N 0.26033 0.75766 0.26033 1.00000
  N3 N 0.24110 0.24110 0.24110 1.00000
  N4 N 0.26033 0.26033 0.75766 1.00000
  N5 N 0.73967 0.73967 0.24234 1.00000
  N6 N 0.75890 0.75890 0.75890 1.00000
  N7 N 0.73967 0.24234 0.73967 1.00000
  N8 N 0.24234 0.73967 0.73967 1.00000
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