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Pu(NiPt3)2

Alexandria ALEX

Alex-ID: agm005676516 · Space group: Fd-3m (#227)

Basic Information

Formula
Pu(NiPt3)2
Alex-ID
agm005676516
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
338.75
ų
Cell a
7.8246
Å
Cell b
7.8246
Å
Cell c
7.8249
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(NiPt3)2
Pu
2.00 · 11.1%
Ni
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3730
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-124.3849
eV
Raw total energy
-124.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4097
Total magnetisation
2.7382
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

PuNiPt3 PuPt5 NiPt

Computed at

2023-07-08 21:51:42.146912

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: agm005676516).

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 agm005676516
data_agm005676516
_cell_length_a     7.82458
_cell_length_b     7.82456
_cell_length_c     7.82486
_cell_angle_alpha  59.99886
_cell_angle_beta   59.99866
_cell_angle_gamma  60.00248
_cell_volume       338.75254
_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 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.12500 0.12500 0.12500 1.00000
  Ni2 Ni 0.12500 0.62500 0.12500 1.00000
  Ni3 Ni 0.12500 0.12500 0.62500 1.00000
  Ni4 Ni 0.62500 0.12500 0.12500 1.00000
  Pt1 Pt 0.26026 0.26026 0.73974 1.00000
  Pt2 Pt 0.73974 0.73974 0.26026 1.00000
  Pt3 Pt 0.26024 0.73976 0.26024 1.00000
  Pt4 Pt 0.26024 0.73976 0.73976 1.00000
  Pt5 Pt 0.51026 0.51026 0.98974 1.00000
  Pt6 Pt 0.51024 0.98976 0.98976 1.00000
  Pt7 Pt 0.73976 0.26024 0.73976 1.00000
  Pt8 Pt 0.98974 0.98974 0.51026 1.00000
  Pt9 Pt 0.51024 0.98976 0.51024 1.00000
  Pt10 Pt 0.98976 0.51024 0.51024 1.00000
  Pt11 Pt 0.73976 0.26024 0.26024 1.00000
  Pt12 Pt 0.98976 0.51024 0.98976 1.00000
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