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Pu(PdAu2)3

Alexandria ALEX

Alex-ID: agm006001007 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pu(PdAu2)3
Alex-ID
agm006001007
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
382.13
ų
Cell a
7.0621
Å
Cell b
6.8866
Å
Cell c
8.1193
Å
α angle
104.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PdAu2)3
Pu
2.00 · 10.0%
Pd
6.00 · 30.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-102.7058
eV
Raw total energy
-102.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
40.8831
Total magnetisation
10.7429
μB

Additional Information

Prototype ID

AB3C6_1068_spg14

Decomposition

PdAu2 PuPd6Au5 PuPdAu4

Computed at

2023-09-19 16:59:40

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: agm006001007).

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 agm006001007
data_agm006001007
_cell_length_a     7.06213
_cell_length_b     6.88657
_cell_length_c     8.11927
_cell_angle_alpha  104.59650
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       382.12619
_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
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.81718 0.79660 0.55424 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.18282 0.20340 0.44576 1.00000
  Pd4 Pd 0.68282 0.29660 0.05424 1.00000
  Pd5 Pd 0.00000 0.50000 0.00000 1.00000
  Pd6 Pd 0.31718 0.70340 0.94576 1.00000
  Au1 Au 0.18755 0.91008 0.65533 1.00000
  Au2 Au 0.06063 0.54345 0.67607 1.00000
  Au3 Au 0.34814 0.29575 0.78642 1.00000
  Au4 Au 0.65186 0.70425 0.21358 1.00000
  Au5 Au 0.93937 0.45655 0.32393 1.00000
  Au6 Au 0.81245 0.08992 0.34467 1.00000
  Au7 Au 0.31245 0.41008 0.15533 1.00000
  Au8 Au 0.43937 0.04345 0.17607 1.00000
  Au9 Au 0.15186 0.79575 0.28642 1.00000
  Au10 Au 0.84814 0.20425 0.71358 1.00000
  Au11 Au 0.56063 0.95655 0.82393 1.00000
  Au12 Au 0.68755 0.58992 0.84467 1.00000
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