Navigation

HEAS Data Platform · Materials Science Database

Pu4NiPd12

Alexandria ALEX

Alex-ID: agm099640784 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu4NiPd12
Alex-ID
agm099640784
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
309.01
ų
Cell a
8.3512
Å
Cell b
8.3512
Å
Cell c
4.4307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NiPd12
Pu
4.00 · 23.5%
Ni
1.00 · 5.9%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.4162
eV/atom
Corrected total energy
-132.5008
eV
Raw total energy
-132.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.8382
Total magnetisation
18.4199
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

PuPd3 Ni

Computed at

2025-04-21 00:54:22

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: agm099640784).

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 agm099640784
data_agm099640784
_cell_length_a     8.35124
_cell_length_b     8.35124
_cell_length_c     4.43072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.01295
_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 0.75139 0.75139 0.00000 1.00000
  Pu2 Pu 0.24861 0.75139 0.00000 1.00000
  Pu3 Pu 0.75139 0.24861 0.00000 1.00000
  Pu4 Pu 0.24861 0.24861 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.70535 0.50000 1.00000
  Pd2 Pd 0.50000 0.73707 0.50000 1.00000
  Pd3 Pd 0.00000 0.29465 0.50000 1.00000
  Pd4 Pd 0.50000 0.26293 0.50000 1.00000
  Pd5 Pd 0.70535 0.00000 0.50000 1.00000
  Pd6 Pd 0.29465 0.00000 0.50000 1.00000
  Pd7 Pd 0.73707 0.50000 0.50000 1.00000
  Pd8 Pd 0.26293 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.00000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.00000 1.00000
  Pd11 Pd 0.00000 0.50000 0.00000 1.00000
  Pd12 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link