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Pu(PaPd)2

Alexandria ALEX

Alex-ID: agm005961839 · Space group: C2/m (#12)

Basic Information

Formula
Pu(PaPd)2
Alex-ID
agm005961839
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.07
ų
Cell a
3.4771
Å
Cell b
5.8948
Å
Cell c
11.4581
Å
α angle
104.21
°
β angle
81.27
°
γ angle
72.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PaPd)2
Pu
2.00 · 20.0%
Pa
4.00 · 40.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.3508
eV/atom
Corrected total energy
-90.9376
eV
Raw total energy
-90.9376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.0095
Total magnetisation
10.4852
μB

Additional Information

Prototype ID

AB2C2_1514_spg12

Decomposition

PuPaPd2 Pa

Computed at

2023-08-04 05:34:51.101678

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: agm005961839).

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 agm005961839
data_agm005961839
_cell_length_a     3.47712
_cell_length_b     5.89480
_cell_length_c     11.45814
_cell_angle_alpha  104.21410
_cell_angle_beta   81.27271
_cell_angle_gamma  72.84657
_cell_volume       211.07413
_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 0.50526 0.25818 0.73130 1.00000
  Pu2 Pu 0.49474 0.74182 0.26870 1.00000
  Pa1 Pa 0.09279 0.26740 0.54702 1.00000
  Pa2 Pa 0.72993 0.66341 0.87672 1.00000
  Pa3 Pa 0.90721 0.73260 0.45298 1.00000
  Pa4 Pa 0.27007 0.33659 0.12328 1.00000
  Pd1 Pd 0.71789 0.22941 0.33480 1.00000
  Pd2 Pd 0.98083 0.12533 0.91301 1.00000
  Pd3 Pd 0.28211 0.77059 0.66520 1.00000
  Pd4 Pd 0.01917 0.87467 0.08699 1.00000
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