Navigation

HEAS Data Platform · Materials Science Database

Pu4NiPt2

Alexandria ALEX

Alex-ID: agm096573799 · Space group: P2/m (#10)

Basic Information

Formula
Pu4NiPt2
Alex-ID
agm096573799
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
172.93
ų
Cell a
4.4182
Å
Cell b
5.1777
Å
Cell c
7.5605
Å
α angle
90.82
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NiPt2
Pu
4.00 · 57.1%
Ni
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-77.4798
eV
Raw total energy
-77.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
35.4349
Total magnetisation
-22.7861
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pu4Pt3 PuNi2 Pu

Computed at

2025-04-11 10:30:36

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: agm096573799).

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 agm096573799
data_agm096573799
_cell_length_a     4.41815
_cell_length_b     5.17770
_cell_length_c     7.56046
_cell_angle_alpha  90.82257
_cell_angle_beta   90.00806
_cell_angle_gamma  90.01712
_cell_volume       172.93429
_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 0.49999 0.72743 0.82496 1.00000
  Pu2 Pu 0.99992 0.72978 0.33900 1.00000
  Pu3 Pu 0.00008 0.27022 0.66100 1.00000
  Pu4 Pu 0.50001 0.27257 0.17504 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link