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HEAS Data Platform · Materials Science Database

Pu4NiPt3

Alexandria ALEX

Alex-ID: agm006103233 · Space group: Pmm2 (#25)

Basic Information

Formula
Pu4NiPt3
Alex-ID
agm006103233
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
177.39
ų
Cell a
3.8400
Å
Cell b
4.2496
Å
Cell c
10.8705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NiPt3
Ni
1.00 · 12.5%
Pt
3.00 · 37.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.5555
eV/atom
Corrected total energy
-85.8201
eV
Raw total energy
-85.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
45.6624
Total magnetisation
-0.1034
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pu4Pt3 PuNi2 PuPt

Computed at

2023-10-20 04:11:14

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: agm006103233).

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 agm006103233
data_agm006103233
_cell_length_a     3.84000
_cell_length_b     4.24959
_cell_length_c     10.87051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.38935
_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
  Ni1 Ni 0.50000 0.50000 0.08394 1.00000
  Pt1 Pt 0.00000 0.50000 0.59226 1.00000
  Pt2 Pt 0.00000 0.00000 0.40753 1.00000
  Pt3 Pt 0.50000 0.00000 0.92086 1.00000
  Pu1 Pu 0.50000 0.50000 0.35010 1.00000
  Pu2 Pu 0.00000 0.50000 0.86501 1.00000
  Pu3 Pu 0.00000 0.00000 0.13834 1.00000
  Pu4 Pu 0.50000 0.00000 0.64196 1.00000
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