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Pu3PdPt4

Alexandria ALEX

Alex-ID: agm003561817 · Space group: Immm (#71)

Basic Information

Formula
Pu3PdPt4
Alex-ID
agm003561817
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
178.71
ų
Cell a
3.8887
Å
Cell b
6.7887
Å
Cell c
7.8183
Å
α angle
115.73
°
β angle
104.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3PdPt4
Pu
3.00 · 37.5%
Pd
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-77.0863
eV
Raw total energy
-77.0863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
34.4049
Total magnetisation
15.3833
μB

Additional Information

Prototype ID

AB3C4_557_spg71

Decomposition

PuPd3 PuPt2 PuPt

Computed at

2022-03-22 23:21:51.070933

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: agm003561817).

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 agm003561817
data_agm003561817
_cell_length_a     3.88872
_cell_length_b     6.78866
_cell_length_c     7.81832
_cell_angle_alpha  115.73128
_cell_angle_beta   104.40017
_cell_angle_gamma  90.00000
_cell_volume       178.70522
_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 0.17468 0.17468 0.34936 1.00000
  Pu2 Pu 0.82532 0.82532 0.65064 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36836 0.56677 0.73672 1.00000
  Pt2 Pt 0.63164 0.43323 0.26328 1.00000
  Pt3 Pt 0.63164 0.83004 0.26328 1.00000
  Pt4 Pt 0.36836 0.16996 0.73672 1.00000
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