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Dy2PuRu3

Alexandria ALEX

Alex-ID: agm005682108 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2PuRu3
Alex-ID
agm005682108
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.33
ų
Cell a
4.7830
Å
Cell b
7.5710
Å
Cell c
6.8178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuRu3
Dy
4.00 · 33.3%
Pu
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-106.2782
eV
Raw total energy
-106.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.4194
Total magnetisation
7.3105
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Dy2PuRu3

Computed at

2023-08-29 21:38:04.372625

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: agm005682108).

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 agm005682108
data_agm005682108
_cell_length_a     4.78300
_cell_length_b     7.57101
_cell_length_c     6.81783
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00047
_cell_angle_gamma  71.64744
_cell_volume       234.33074
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.33399 0.33203 0.50000 1.00000
  Dy4 Dy 0.66601 0.66797 0.50000 1.00000
  Pu1 Pu 0.33518 0.32942 0.00000 1.00000
  Pu2 Pu 0.66482 0.67058 1.00000 1.00000
  Ru1 Ru 0.82847 0.34315 0.76765 1.00000
  Ru2 Ru 0.50000 0.00000 0.23968 1.00000
  Ru3 Ru 0.17153 0.65685 0.23235 1.00000
  Ru4 Ru 0.82846 0.34315 0.23235 1.00000
  Ru5 Ru 0.17154 0.65685 0.76765 1.00000
  Ru6 Ru 0.50000 1.00000 0.76032 1.00000
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