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DyPu3Al8

Alexandria ALEX

Alex-ID: agm052394736 · Space group: R3m (#160)

Basic Information

Formula
DyPu3Al8
Alex-ID
agm052394736
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
236.97
ų
Cell a
9.5363
Å
Cell b
9.5363
Å
Cell c
9.5363
Å
α angle
33.63
°
β angle
33.63
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu3Al8
Dy
1.00 · 8.3%
Pu
3.00 · 25.0%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-82.0632
eV
Raw total energy
-82.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.3058
Total magnetisation
-5.8007
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

DyAl2 PuAl2

Computed at

2024-11-14 01:52:53.286141

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: agm052394736).

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 agm052394736
data_agm052394736
_cell_length_a     9.53633
_cell_length_b     9.53633
_cell_length_c     9.53633
_cell_angle_alpha  33.63028
_cell_angle_beta   33.63028
_cell_angle_gamma  33.63028
_cell_volume       236.97071
_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 0.12392 0.12392 0.12392 1.00000
  Pu1 Pu 0.62440 0.62440 0.62440 1.00000
  Pu2 Pu 0.99766 0.99766 0.99766 1.00000
  Pu3 Pu 0.50391 0.50391 0.50391 1.00000
  Al1 Al 0.56225 0.56225 0.06352 1.00000
  Al2 Al 0.06207 0.06207 0.56269 1.00000
  Al3 Al 0.56225 0.06352 0.56225 1.00000
  Al4 Al 0.06207 0.56269 0.06207 1.00000
  Al5 Al 0.81276 0.81276 0.81276 1.00000
  Al6 Al 0.31251 0.31251 0.31251 1.00000
  Al7 Al 0.06352 0.56225 0.56225 1.00000
  Al8 Al 0.56269 0.06207 0.06207 1.00000
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