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Pu2PPd6

Alexandria ALEX

Alex-ID: agm005753617 · Space group: C2/m (#12)

Basic Information

Formula
Pu2PPd6
Alex-ID
agm005753617
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.29
ų
Cell a
5.7005
Å
Cell b
5.6889
Å
Cell c
5.9624
Å
α angle
77.81
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PPd6
Pu
2.00 · 22.2%
P
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.5543
eV/atom
Corrected total energy
-70.2191
eV
Raw total energy
-70.2191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.0398
Total magnetisation
10.3272
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Pu2(P2Pd7)3 Pu3P4Pd7 PuPd3

Computed at

2023-07-09 05:16:57.596926

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: agm005753617).

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 agm005753617
data_agm005753617
_cell_length_a     5.70051
_cell_length_b     5.68894
_cell_length_c     5.96243
_cell_angle_alpha  77.81429
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06727
_cell_volume       162.28800
_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 0.64019 0.28038 0.16035 1.00000
  Pu2 Pu 0.35981 0.71962 0.83965 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87766 0.26459 0.69109 1.00000
  Pd2 Pd 0.87471 0.74942 0.70790 1.00000
  Pd3 Pd 0.38694 0.26459 0.69109 1.00000
  Pd4 Pd 0.12234 0.73541 0.30891 1.00000
  Pd5 Pd 0.12529 0.25058 0.29210 1.00000
  Pd6 Pd 0.61306 0.73541 0.30891 1.00000
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