Navigation

HEAS Data Platform · Materials Science Database

Pu(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005666932 · Space group: C2/m (#12)

Basic Information

Formula
Pu(Pd3Pt)2
Alex-ID
agm005666932
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.62
ų
Cell a
2.7836
Å
Cell b
8.0664
Å
Cell c
7.1284
Å
α angle
77.11
°
β angle
78.74
°
γ angle
80.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Pd3Pt)2
Pu
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
-0.0577
eV/atom
Corrected total energy
-58.1846
eV
Raw total energy
-58.1846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.9825
Total magnetisation
4.4108
μB

Additional Information

Prototype ID

AB2C6_718_spg12

Decomposition

PuPd11 PuPdPt4

Computed at

2023-07-09 04:54:06.730876

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: agm005666932).

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 agm005666932
data_agm005666932
_cell_length_a     2.78365
_cell_length_b     8.06636
_cell_length_c     7.12841
_cell_angle_alpha  77.10727
_cell_angle_beta   78.74049
_cell_angle_gamma  80.06412
_cell_volume       151.62321
_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
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.76166 0.63706 0.83962 1.00000
  Pd2 Pd 0.23834 0.36294 0.16038 1.00000
  Pd3 Pd 0.06220 0.71182 0.16378 1.00000
  Pd4 Pd 0.34079 0.83539 0.48302 1.00000
  Pd5 Pd 0.93780 0.28818 0.83622 1.00000
  Pd6 Pd 0.65921 0.16461 0.51698 1.00000
  Pt1 Pt 0.11207 0.95163 0.82422 1.00000
  Pt2 Pt 0.88793 0.04837 0.17578 1.00000
Get direct link