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Pu3Pd3Pt

Alexandria ALEX

Alex-ID: agm005963671 · Space group: Imm2 (#44)

Basic Information

Formula
Pu3Pd3Pt
Alex-ID
agm005963671
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
154.29
ų
Cell a
4.4016
Å
Cell b
3.6652
Å
Cell c
9.9833
Å
α angle
100.58
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pd3Pt
Pu
3.00 · 42.9%
Pd
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.4556
eV/atom
Corrected total energy
-67.8518
eV
Raw total energy
-67.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.5296
Total magnetisation
-5.6410
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

PuPd2 Pu2PdPt

Computed at

2023-08-06 14:04:06.877147

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: agm005963671).

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 agm005963671
data_agm005963671
_cell_length_a     4.40162
_cell_length_b     3.66525
_cell_length_c     9.98335
_cell_angle_alpha  100.57766
_cell_angle_beta   102.73535
_cell_angle_gamma  90.00000
_cell_volume       154.29207
_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 0.31138 0.81138 0.62275 1.00000
  Pu2 Pu 0.68991 0.18991 0.37981 1.00000
  Pu3 Pu 0.99581 0.99581 0.99161 1.00000
  Pd1 Pd 0.15375 0.65375 0.30750 1.00000
  Pd2 Pd 0.84647 0.34647 0.69294 1.00000
  Pd3 Pd 0.57007 0.57007 0.14015 1.00000
  Pt1 Pt 0.43262 0.43262 0.86523 1.00000
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