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Pu2Pd6Pt

Alexandria ALEX

Alex-ID: agm005672186 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Pd6Pt
Alex-ID
agm005672186
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.53
ų
Cell a
4.1474
Å
Cell b
6.5013
Å
Cell c
6.4945
Å
α angle
106.27
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pd6Pt
Pu
2.00 · 22.2%
Pd
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-69.9531
eV
Raw total energy
-69.9531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.2762
Total magnetisation
9.7002
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

PuPd8 PuPd2Pt PuPd3

Computed at

2023-07-09 04:24:51.558822

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: agm005672186).

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 agm005672186
data_agm005672186
_cell_length_a     4.14736
_cell_length_b     6.50133
_cell_length_c     6.49451
_cell_angle_alpha  106.26561
_cell_angle_beta   108.62044
_cell_angle_gamma  90.00000
_cell_volume       158.53326
_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 0.94127 0.17296 0.88253 1.00000
  Pu2 Pu 0.05873 0.82704 0.11747 1.00000
  Pd1 Pd 0.38012 0.82047 0.76024 1.00000
  Pd2 Pd 0.61988 0.17953 0.23976 1.00000
  Pd3 Pd 0.72099 0.82723 0.44199 1.00000
  Pd4 Pd 0.16776 0.50016 0.33553 1.00000
  Pd5 Pd 0.27901 0.17277 0.55801 1.00000
  Pd6 Pd 0.83224 0.49984 0.66447 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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