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Pu3Zn2Ni7

Alexandria ALEX

Alex-ID: agm005617469 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Zn2Ni7
Alex-ID
agm005617469
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.74
ų
Cell a
5.1095
Å
Cell b
5.1095
Å
Cell c
8.4798
Å
α angle
72.47
°
β angle
72.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Zn2Ni7
Pu
3.00 · 25.0%
Zn
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-88.9981
eV
Raw total energy
-88.9981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
31.6593
Total magnetisation
15.7019
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ZnNi PuZn2 PuNi2

Computed at

2023-06-13 13:19:36.784227

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: agm005617469).

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 agm005617469
data_agm005617469
_cell_length_a     5.10948
_cell_length_b     5.10948
_cell_length_c     8.47975
_cell_angle_alpha  72.46578
_cell_angle_beta   72.46578
_cell_angle_gamma  60.00004
_cell_volume       179.74443
_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
  Pu2 Pu 0.85949 0.85949 0.42152 1.00000
  Pu3 Pu 0.14051 0.14051 0.57848 1.00000
  Zn1 Zn 0.66684 0.66684 0.99947 1.00000
  Zn2 Zn 0.33316 0.33316 0.00053 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.91719 0.41613 0.25055 1.00000
  Ni3 Ni 0.41613 0.91719 0.25055 1.00000
  Ni4 Ni 0.41613 0.41613 0.25055 1.00000
  Ni5 Ni 0.08281 0.58387 0.74945 1.00000
  Ni6 Ni 0.58387 0.58387 0.74945 1.00000
  Ni7 Ni 0.58387 0.08281 0.74945 1.00000
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