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DyPu2Pd3

Alexandria ALEX

Alex-ID: agm019308684 · Space group: C2/m (#12)

Basic Information

Formula
DyPu2Pd3
Alex-ID
agm019308684
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.56
ų
Cell a
8.5319
Å
Cell b
8.5319
Å
Cell c
4.9615
Å
α angle
73.33
°
β angle
106.67
°
γ angle
130.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2Pd3
Dy
2.00 · 16.7%
Pu
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-104.4118
eV
Raw total energy
-104.4118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
42.7744
Total magnetisation
22.9706
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

PuPd Dy3Pd5 Pu

Computed at

2025-04-14 05:55:56

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: agm019308684).

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 agm019308684
data_agm019308684
_cell_length_a     8.53191
_cell_length_b     8.53191
_cell_length_c     4.96146
_cell_angle_alpha  73.32549
_cell_angle_beta   106.67451
_cell_angle_gamma  130.49941
_cell_volume       260.56367
_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
  Dy1 Dy 0.08903 0.91097 0.83269 1.00000
  Dy2 Dy 0.91097 0.08903 0.16731 1.00000
  Pu1 Pu 0.73388 0.26612 0.48580 1.00000
  Pu2 Pu 0.26612 0.73388 0.51420 1.00000
  Pu3 Pu 0.42414 0.57586 0.17952 1.00000
  Pu4 Pu 0.57586 0.42414 0.82048 1.00000
  Pd1 Pd 0.86282 0.69914 0.32264 1.00000
  Pd2 Pd 0.69914 0.86282 0.67736 1.00000
  Pd3 Pd 0.13718 0.30086 0.67736 1.00000
  Pd4 Pd 0.30086 0.13718 0.32264 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
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