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PuPd6Au

Alexandria ALEX

Alex-ID: agm003770586 · Space group: C2/m (#12)

Basic Information

Formula
PuPd6Au
Alex-ID
agm003770586
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.08
ų
Cell a
4.9093
Å
Cell b
4.9093
Å
Cell c
7.2478
Å
α angle
76.34
°
β angle
76.34
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPd6Au
Pu
1.00 · 12.5%
Pd
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
-0.0476
eV/atom
Corrected total energy
-49.1468
eV
Raw total energy
-49.1468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.9523
Total magnetisation
4.2631
μB

Additional Information

Prototype ID

ABC6_240_spg12

Decomposition

PuPd6Au

Computed at

2022-04-20 05:47:17.672809

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: agm003770586).

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 agm003770586
data_agm003770586
_cell_length_a     4.90934
_cell_length_b     4.90934
_cell_length_c     7.24778
_cell_angle_alpha  76.33602
_cell_angle_beta   76.33602
_cell_angle_gamma  65.96175
_cell_volume       153.07759
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.05379 0.54273 0.30082 1.00000
  Pd2 Pd 0.54273 0.05379 0.30082 1.00000
  Pd3 Pd 0.45727 0.94621 0.69918 1.00000
  Pd4 Pd 0.94621 0.45727 0.69918 1.00000
  Pd5 Pd 0.35774 0.35774 0.93983 1.00000
  Pd6 Pd 0.64226 0.64226 0.06017 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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