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Nd2Dy6Pu

Alexandria ALEX

Alex-ID: agm005683870 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Dy6Pu
Alex-ID
agm005683870
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.21
ų
Cell a
6.6430
Å
Cell b
10.1253
Å
Cell c
10.1361
Å
α angle
120.69
°
β angle
84.53
°
γ angle
84.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy6Pu
Nd
4.00 · 22.2%
Dy
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.1047
eV/atom
Corrected total energy
-101.1130
eV
Raw total energy
-101.1130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
32.7818
Total magnetisation
12.0991
μB

Additional Information

Prototype ID

AB2C6_1600_spg15

Decomposition

Nd2Dy7 Nd3Dy5 Pu

Computed at

2023-07-09 00:37:04.383127

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: agm005683870).

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 agm005683870
data_agm005683870
_cell_length_a     6.64299
_cell_length_b     10.12526
_cell_length_c     10.13606
_cell_angle_alpha  120.69364
_cell_angle_beta   84.53090
_cell_angle_gamma  84.49468
_cell_volume       575.20727
_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 0.58473 0.65385 0.71007 1.00000
  Nd2 Nd 0.91480 0.29170 0.34740 1.00000
  Nd3 Nd 0.41527 0.34615 0.28993 1.00000
  Nd4 Nd 0.08520 0.70830 0.65260 1.00000
  Dy1 Dy 0.48970 0.70692 0.38063 1.00000
  Dy2 Dy 0.01272 0.62015 0.29248 1.00000
  Dy3 Dy 0.51030 0.29308 0.61937 1.00000
  Dy4 Dy 0.98728 0.37985 0.70752 1.00000
  Dy5 Dy 0.83276 0.95826 0.35576 1.00000
  Dy6 Dy 0.66655 0.64456 0.04269 1.00000
  Dy7 Dy 0.16724 0.04174 0.64424 1.00000
  Dy8 Dy 0.33345 0.35544 0.95731 1.00000
  Dy9 Dy 0.15725 0.70560 0.99072 1.00000
  Dy10 Dy 0.34188 0.00852 0.29403 1.00000
  Dy11 Dy 0.84275 0.29440 0.00928 1.00000
  Dy12 Dy 0.65812 0.99148 0.70597 1.00000
  Pu1 Pu 0.24994 0.02521 0.97450 1.00000
  Pu2 Pu 0.75006 0.97479 0.02550 1.00000
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