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Dy2PuNi2

Alexandria ALEX

Alex-ID: agm012569902 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy2PuNi2
Alex-ID
agm012569902
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.36
ų
Cell a
4.0402
Å
Cell b
5.5695
Å
Cell c
10.4954
Å
α angle
77.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuNi2
Dy
4.00 · 40.0%
Pu
2.00 · 20.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.1787
eV/atom
Corrected total energy
-72.0016
eV
Raw total energy
-72.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.6944
Total magnetisation
11.1019
μB

Additional Information

Prototype ID

AB2C2_75_spg11

Decomposition

Pu DyNi

Computed at

2024-06-24 11:40:24.065084

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: agm012569902).

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 agm012569902
data_agm012569902
_cell_length_a     4.04023
_cell_length_b     5.56945
_cell_length_c     10.49536
_cell_angle_alpha  77.26777
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.35826
_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 0.75000 0.21351 0.54535 1.00000
  Dy2 Dy 0.25000 0.46702 0.78285 1.00000
  Dy3 Dy 0.25000 0.78649 0.45465 1.00000
  Dy4 Dy 0.75000 0.53298 0.21715 1.00000
  Pu1 Pu 0.75000 0.92337 0.88541 1.00000
  Pu2 Pu 0.25000 0.07663 0.11459 1.00000
  Ni1 Ni 0.25000 0.61206 0.02799 1.00000
  Ni2 Ni 0.75000 0.00246 0.30234 1.00000
  Ni3 Ni 0.25000 0.99754 0.69766 1.00000
  Ni4 Ni 0.75000 0.38794 0.97201 1.00000
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