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Pu4Pd2Pt5

Alexandria ALEX

Alex-ID: agm005674011 · Space group: Fmmm (#69)

Basic Information

Formula
Pu4Pd2Pt5
Alex-ID
agm005674011
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
251.27
ų
Cell a
5.3667
Å
Cell b
5.5762
Å
Cell c
9.9469
Å
α angle
82.54
°
β angle
74.35
°
γ angle
61.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Pd2Pt5
Pu
4.00 · 36.4%
Pd
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.5115
eV/atom
Formation energy
-0.2332
eV/atom
Corrected total energy
-100.7186
eV
Raw total energy
-100.7186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
34.3585
Total magnetisation
22.3896
μB

Additional Information

Prototype ID

A2B4C5_289_spg69

Decomposition

PuPd3 PuPt2 PuPt

Computed at

2023-06-22 08:06:50.857845

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: agm005674011).

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 agm005674011
data_agm005674011
_cell_length_a     5.36673
_cell_length_b     5.57622
_cell_length_c     9.94690
_cell_angle_alpha  82.54299
_cell_angle_beta   74.35375
_cell_angle_gamma  61.23510
_cell_volume       251.27038
_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 0.77748 0.70292 0.74164 1.00000
  Pu2 Pu 0.22252 0.29708 0.25836 1.00000
  Pu3 Pu 0.51960 0.70292 0.25836 1.00000
  Pu4 Pu 0.48040 0.29708 0.74164 1.00000
  Pd1 Pd 0.78434 0.00000 0.43084 1.00000
  Pd2 Pd 0.21566 1.00000 0.56916 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.24979 0.50041 0.50000 1.00000
  Pt5 Pt 0.75021 0.49959 0.50000 1.00000
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