Navigation

HEAS Data Platform · Materials Science Database

Pu(Zn3Ni)3

Alexandria ALEX

Alex-ID: agm006019098 · Space group: C2/m (#12)

Basic Information

Formula
Pu(Zn3Ni)3
Alex-ID
agm006019098
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.60
ų
Cell a
5.0013
Å
Cell b
6.6429
Å
Cell c
6.7314
Å
α angle
82.02
°
β angle
68.19
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Zn3Ni)3
Pu
1.00 · 7.7%
Zn
9.00 · 69.2%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-45.5700
eV
Raw total energy
-45.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.4352
Total magnetisation
6.1167
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

PuZn9Ni2 ZnNi PuZn2

Computed at

2023-08-10 05:11:44.226442

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: agm006019098).

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 agm006019098
data_agm006019098
_cell_length_a     5.00133
_cell_length_b     6.64291
_cell_length_c     6.73141
_cell_angle_alpha  82.02106
_cell_angle_beta   68.19234
_cell_angle_gamma  68.05892
_cell_volume       192.59642
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.71730 0.78259 0.77422 1.00000
  Zn2 Zn 0.28270 0.21741 0.22578 1.00000
  Zn3 Zn 0.50848 0.21741 0.77422 1.00000
  Zn4 Zn 0.49152 0.78259 0.22578 1.00000
  Zn5 Zn 0.64671 0.33806 0.35162 1.00000
  Zn6 Zn 0.35329 0.66194 0.64838 1.00000
  Zn7 Zn 0.00167 0.66194 0.35162 1.00000
  Zn8 Zn 0.99833 0.33806 0.64838 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
Get direct link