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NdPu3Pd4

Alexandria ALEX

Alex-ID: agm012912671 · Space group: R-3m (#166)

Basic Information

Formula
NdPu3Pd4
Alex-ID
agm012912671
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.62
ų
Cell a
8.7204
Å
Cell b
8.7204
Å
Cell c
8.7204
Å
α angle
33.37
°
β angle
33.37
°
γ angle
33.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu3Pd4
Nd
1.00 · 12.5%
Pu
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.4698
eV/atom
Corrected total energy
-72.2976
eV
Raw total energy
-72.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4027
Total magnetisation
17.0140
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

PuPd NdPd

Computed at

2024-08-04 14:50:39.010105

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: agm012912671).

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 agm012912671
data_agm012912671
_cell_length_a     8.72042
_cell_length_b     8.72042
_cell_length_c     8.72042
_cell_angle_alpha  33.36597
_cell_angle_beta   33.36597
_cell_angle_gamma  33.36597
_cell_volume       178.61622
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.24640 0.24640 0.24640 1.00000
  Pu2 Pu 0.75360 0.75360 0.75360 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.87587 0.87587 0.87587 1.00000
  Pd2 Pd 0.37426 0.37426 0.37426 1.00000
  Pd3 Pd 0.12413 0.12413 0.12413 1.00000
  Pd4 Pd 0.62574 0.62574 0.62574 1.00000
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