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Pu2Ni12P3Pd

Alexandria ALEX

Alex-ID: agm004502147 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Ni12P3Pd
Alex-ID
agm004502147
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.89
ų
Cell a
6.2389
Å
Cell b
6.2389
Å
Cell c
6.2389
Å
α angle
83.05
°
β angle
83.05
°
γ angle
83.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ni12P3Pd
Pu
2.00 · 11.1%
Ni
12.00 · 66.7%
P
3.00 · 16.7%
Pd
1.00 · 5.6%

Energy & Stability

Energy above hull
0.4527
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-119.5600
eV
Raw total energy
-119.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.5138
Total magnetisation
4.5543
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

Pu(Ni2P)2 PuNi5 PuPd3 Ni

Computed at

2022-06-21 17:21:14.780019

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: agm004502147).

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 agm004502147
data_agm004502147
_cell_length_a     6.23887
_cell_length_b     6.23887
_cell_length_c     6.23887
_cell_angle_alpha  83.05191
_cell_angle_beta   83.05191
_cell_angle_gamma  83.05191
_cell_volume       237.88751
_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 0.59437 0.59437 0.59437 1.00000
  Pu2 Pu 0.40563 0.40563 0.40563 1.00000
  Ni1 Ni 0.35760 0.35760 0.93901 1.00000
  Ni2 Ni 0.81374 0.81374 0.33678 1.00000
  Ni3 Ni 0.33678 0.81374 0.81374 1.00000
  Ni4 Ni 0.93901 0.35760 0.35760 1.00000
  Ni5 Ni 0.81374 0.33678 0.81374 1.00000
  Ni6 Ni 0.35760 0.93901 0.35760 1.00000
  Ni7 Ni 0.64240 0.64240 0.06099 1.00000
  Ni8 Ni 0.18626 0.18626 0.66322 1.00000
  Ni9 Ni 0.66322 0.18626 0.18626 1.00000
  Ni10 Ni 0.06099 0.64240 0.64240 1.00000
  Ni11 Ni 0.18626 0.66322 0.18626 1.00000
  Ni12 Ni 0.64240 0.06099 0.64240 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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