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Nd4Dy8Pu

Alexandria ALEX

Alex-ID: agm006068614 · Space group: Pm-3m (#221)

Basic Information

Formula
Nd4Dy8Pu
Alex-ID
agm006068614
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
471.51
ų
Cell a
7.7834
Å
Cell b
7.7834
Å
Cell c
7.7834
Å
α angle
90.22
°
β angle
90.22
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy8Pu
Nd
4.00 · 30.8%
Dy
8.00 · 61.5%
Pu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5421
eV/atom
Formation energy
0.5389
eV/atom
Corrected total energy
-63.2454
eV
Raw total energy
-63.2454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
22.1878
Total magnetisation
6.9975
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Nd2Dy7 Nd3Dy5 Pu

Computed at

2023-08-30 15:01:02.607179

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: agm006068614).

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 agm006068614
data_agm006068614
_cell_length_a     7.78336
_cell_length_b     7.78336
_cell_length_c     7.78336
_cell_angle_alpha  90.21524
_cell_angle_beta   90.21524
_cell_angle_gamma  90.21523
_cell_volume       471.51055
_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 0.50000 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
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.24293 0.75500 0.24293 1.00000
  Dy2 Dy 0.75707 0.75707 0.24500 1.00000
  Dy3 Dy 0.75707 0.24500 0.75707 1.00000
  Dy4 Dy 0.24500 0.75707 0.75707 1.00000
  Dy5 Dy 0.75644 0.75644 0.75644 1.00000
  Dy6 Dy 0.24356 0.24356 0.24356 1.00000
  Dy7 Dy 0.75500 0.24293 0.24293 1.00000
  Dy8 Dy 0.24293 0.24293 0.75500 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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