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Pu2Cu2Pd5Au

Alexandria ALEX

Alex-ID: agm005139201 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2Cu2Pd5Au
Alex-ID
agm005139201
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
352.16
ų
Cell a
3.9628
Å
Cell b
9.4269
Å
Cell c
9.4269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu2Pd5Au
Pu
4.00 · 20.0%
Cu
4.00 · 20.0%
Pd
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.3655
eV/atom
Corrected total energy
-139.7607
eV
Raw total energy
-139.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
71.9069
Total magnetisation
20.4674
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pu2Pd3Au4 PuAu2 PuPd3 Cu

Computed at

2022-07-14 18:29:23.437953

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: agm005139201).

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 agm005139201
data_agm005139201
_cell_length_a     3.96278
_cell_length_b     9.42693
_cell_length_c     9.42693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.16081
_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 0.67821 0.17821 1.00000
  Pu2 Pu 0.00000 0.32179 0.82179 1.00000
  Pu3 Pu 0.00000 0.17821 0.32179 1.00000
  Pu4 Pu 0.00000 0.82179 0.67821 1.00000
  Cu1 Cu 0.00000 0.11919 0.61919 1.00000
  Cu2 Cu 0.00000 0.88081 0.38081 1.00000
  Cu3 Cu 0.00000 0.61919 0.88081 1.00000
  Cu4 Cu 0.00000 0.38081 0.11919 1.00000
  Pd1 Pd 0.50000 0.20656 0.06796 1.00000
  Pd2 Pd 0.50000 0.79344 0.93204 1.00000
  Pd3 Pd 0.50000 0.06796 0.79344 1.00000
  Pd4 Pd 0.50000 0.70656 0.43204 1.00000
  Pd5 Pd 0.50000 0.93204 0.20656 1.00000
  Pd6 Pd 0.50000 0.29344 0.56796 1.00000
  Pd7 Pd 0.50000 0.56796 0.70656 1.00000
  Pd8 Pd 0.50000 0.43204 0.29344 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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