Navigation

HEAS Data Platform · Materials Science Database

Pu5Pd3Pt

Alexandria ALEX

Alex-ID: agm005966429 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pu5Pd3Pt
Alex-ID
agm005966429
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
407.69
ų
Cell a
5.8748
Å
Cell b
8.9516
Å
Cell c
8.9516
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Pd3Pt
Pu
10.00 · 55.6%
Pd
6.00 · 33.3%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.3985
eV/atom
Corrected total energy
-193.8253
eV
Raw total energy
-193.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
81.3518
Total magnetisation
57.0943
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Pu2PdPt PuPd Pu

Computed at

2023-08-01 06:12:34.862947

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: agm005966429).

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 agm005966429
data_agm005966429
_cell_length_a     5.87484
_cell_length_b     8.95161
_cell_length_c     8.95161
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       407.68963
_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 0.33333 0.66667 1.00000
  Pu2 Pu 0.50000 0.66667 0.33333 1.00000
  Pu3 Pu 0.00000 0.66667 0.33333 1.00000
  Pu4 Pu 0.50000 0.33333 0.66667 1.00000
  Pu5 Pu 0.75000 0.71943 0.00000 1.00000
  Pu6 Pu 0.75000 0.28057 0.28057 1.00000
  Pu7 Pu 0.75000 0.00000 0.71943 1.00000
  Pu8 Pu 0.25000 0.28057 1.00000 1.00000
  Pu9 Pu 0.25000 0.71943 0.71943 1.00000
  Pu10 Pu 0.25000 0.00000 0.28057 1.00000
  Pd1 Pd 0.75000 0.38241 1.00000 1.00000
  Pd2 Pd 0.75000 0.61759 0.61759 1.00000
  Pd3 Pd 0.75000 0.00000 0.38241 1.00000
  Pd4 Pd 0.25000 0.61759 0.00000 1.00000
  Pd5 Pd 0.25000 0.38241 0.38241 1.00000
  Pd6 Pd 0.25000 0.00000 0.61759 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
Get direct link