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Pr2Nd3Dy6Pu

Alexandria ALEX

Alex-ID: agm004657384 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd3Dy6Pu
Alex-ID
agm004657384
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.97
ų
Cell a
6.2430
Å
Cell b
6.2430
Å
Cell c
11.8035
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Dy6Pu
Pr
2.00 · 16.7%
Nd
3.00 · 25.0%
Dy
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-65.2653
eV
Raw total energy
-65.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.2753
Total magnetisation
6.4240
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr3NdDy4 PrNd3Dy4 Pu PrDy5

Computed at

2022-06-28 21:05:43.784872

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: agm004657384).

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 agm004657384
data_agm004657384
_cell_length_a     6.24301
_cell_length_b     6.24301
_cell_length_c     11.80350
_cell_angle_alpha  95.06623
_cell_angle_beta   95.06623
_cell_angle_gamma  120.04309
_cell_volume       391.96722
_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 0.33339 0.66661 0.00000 1.00000
  Pr2 Pr 0.66661 0.33339 0.00000 1.00000
  Nd1 Nd 0.16700 0.83300 0.50000 1.00000
  Nd2 Nd 0.83300 0.16700 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.91772 0.58921 0.75231 1.00000
  Dy2 Dy 0.75374 0.75374 0.24777 1.00000
  Dy3 Dy 0.08228 0.41079 0.24769 1.00000
  Dy4 Dy 0.58921 0.91772 0.75231 1.00000
  Dy5 Dy 0.24626 0.24626 0.75223 1.00000
  Dy6 Dy 0.41079 0.08228 0.24769 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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