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Pu2PdPt

Alexandria ALEX

Alex-ID: agm068302869 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pu2PdPt
Alex-ID
agm068302869
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
182.47
ų
Cell a
5.7550
Å
Cell b
4.3526
Å
Cell c
7.7506
Å
α angle
90.00
°
β angle
109.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PdPt
Pu
4.00 · 50.0%
Pd
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6018
eV/atom
Corrected total energy
-84.7041
eV
Raw total energy
-84.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
38.7935
Total magnetisation
22.1402
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Pu2PdPt

Computed at

2024-12-06 02:15:29

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: agm068302869).

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 agm068302869
data_agm068302869
_cell_length_a     5.75503
_cell_length_b     4.35257
_cell_length_c     7.75063
_cell_angle_alpha  90.00000
_cell_angle_beta   109.96944
_cell_angle_gamma  90.00000
_cell_volume       182.47354
_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 0.78585 0.75000 0.06828 1.00000
  Pu2 Pu 0.21415 0.25000 0.93172 1.00000
  Pu3 Pu 0.22147 0.25000 0.42642 1.00000
  Pu4 Pu 0.77853 0.75000 0.57358 1.00000
  Pd1 Pd 0.67608 0.25000 0.29321 1.00000
  Pd2 Pd 0.32392 0.75000 0.70679 1.00000
  Pt1 Pt 0.33259 0.75000 0.20700 1.00000
  Pt2 Pt 0.66741 0.25000 0.79300 1.00000
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