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Dy2PuCd3

Alexandria ALEX

Alex-ID: agm034001537 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2PuCd3
Alex-ID
agm034001537
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.63
ų
Cell a
8.4373
Å
Cell b
8.4373
Å
Cell c
3.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuCd3
Dy
2.00 · 33.3%
Pu
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.1839
eV/atom
Corrected total energy
-27.4136
eV
Raw total energy
-27.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.6106
Total magnetisation
6.4420
μB

Additional Information

Prototype ID

AB2C3_1715_spg65

Decomposition

DyCd2 Pu DyCd

Computed at

2025-04-13 13:48:52

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: agm034001537).

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 agm034001537
data_agm034001537
_cell_length_a     8.43731
_cell_length_b     8.43731
_cell_length_c     3.72481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25609
_cell_volume       158.63045
_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 0.16303 0.83697 0.50000 1.00000
  Dy2 Dy 0.83697 0.16303 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.67305 0.32695 0.00000 1.00000
  Cd3 Cd 0.32695 0.67305 0.00000 1.00000
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