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Dy3(PuRu)4

Alexandria ALEX

Alex-ID: agm003377567 · Space group: Immm (#71)

Basic Information

Formula
Dy3(PuRu)4
Alex-ID
agm003377567
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.27
ų
Cell a
3.2918
Å
Cell b
10.0037
Å
Cell c
8.4892
Å
α angle
126.10
°
β angle
101.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PuRu)4
Dy
3.00 · 27.3%
Pu
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-108.6252
eV
Raw total energy
-108.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9961
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A3B4C4_69_spg71

Decomposition

Dy2PuRu2 PuRu Pu

Computed at

2022-02-09 06:28:18.915849

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: agm003377567).

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 agm003377567
data_agm003377567
_cell_length_a     3.29179
_cell_length_b     10.00371
_cell_length_c     8.48917
_cell_angle_alpha  126.10056
_cell_angle_beta   101.17940
_cell_angle_gamma  90.00000
_cell_volume       219.27231
_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 0.11323 0.11323 0.22647 1.00000
  Dy2 Dy 0.88677 0.88677 0.77353 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.31047 0.09036 0.62095 1.00000
  Pu2 Pu 0.68953 0.46941 0.37905 1.00000
  Pu3 Pu 0.68953 0.90964 0.37905 1.00000
  Pu4 Pu 0.31047 0.53059 0.62095 1.00000
  Ru1 Ru 0.20865 0.70865 0.41729 1.00000
  Ru2 Ru 0.79135 0.29135 0.58271 1.00000
  Ru3 Ru 0.50000 0.77477 0.00000 1.00000
  Ru4 Ru 0.50000 0.22523 1.00000 1.00000
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