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Pr8Dy5Pu

Alexandria ALEX

Alex-ID: agm006113364 · Space group: C2 (#5)

Basic Information

Formula
Pr8Dy5Pu
Alex-ID
agm006113364
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
489.30
ų
Cell a
8.7161
Å
Cell b
8.6935
Å
Cell c
8.7161
Å
α angle
97.03
°
β angle
118.53
°
γ angle
113.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Dy5Pu
Pr
8.00 · 57.1%
Dy
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
0.2158
eV/atom
Corrected total energy
-72.6011
eV
Raw total energy
-72.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.2757
Total magnetisation
6.1246
μB

Additional Information

Prototype ID

AB5C8_166_spg5

Decomposition

Pr PrDy5 Pu

Computed at

2023-08-13 23:20:30.914320

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: agm006113364).

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 agm006113364
data_agm006113364
_cell_length_a     8.71606
_cell_length_b     8.69347
_cell_length_c     8.71606
_cell_angle_alpha  97.02955
_cell_angle_beta   118.53213
_cell_angle_gamma  113.66102
_cell_volume       489.30195
_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 0.07644 0.67378 0.90914 1.00000
  Pr2 Pr 0.04855 0.03359 0.61789 1.00000
  Pr3 Pr 0.81901 0.29806 0.45704 1.00000
  Pr4 Pr 0.62217 0.36097 0.91331 1.00000
  Pr5 Pr 0.55234 0.63903 0.26120 1.00000
  Pr6 Pr 0.58431 0.96642 0.01497 1.00000
  Pr7 Pr 0.23536 0.32622 0.40266 1.00000
  Pr8 Pr 0.15898 0.70194 0.52095 1.00000
  Dy1 Dy 0.95537 0.24072 0.90812 1.00000
  Dy2 Dy 0.94722 0.85914 0.17008 1.00000
  Dy3 Dy 0.66740 0.75928 0.71464 1.00000
  Dy4 Dy 0.45915 0.00000 0.45915 1.00000
  Dy5 Dy 0.31094 0.14086 0.08808 1.00000
  Pu1 Pu 0.31276 0.50000 0.81276 1.00000
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