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PuZn3Cu2

Alexandria ALEX

Alex-ID: agm003432550 · Space group: R-3m (#166)

Basic Information

Formula
PuZn3Cu2
Alex-ID
agm003432550
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.26
ų
Cell a
5.2218
Å
Cell b
5.2218
Å
Cell c
9.2403
Å
α angle
73.59
°
β angle
73.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn3Cu2
Pu
2.00 · 16.7%
Zn
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-52.2165
eV
Raw total energy
-52.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6905
Total magnetisation
12.0396
μB

Additional Information

Prototype ID

AB2C3_470_spg166

Decomposition

PuZn9Cu2 PuZn2 Cu

Computed at

2022-02-12 23:26:17.881100

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: agm003432550).

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 agm003432550
data_agm003432550
_cell_length_a     5.22185
_cell_length_b     5.22185
_cell_length_c     9.24029
_cell_angle_alpha  73.58704
_cell_angle_beta   73.58704
_cell_angle_gamma  60.00000
_cell_volume       206.26404
_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 0.81514 0.81514 0.55458 1.00000
  Pu2 Pu 0.18486 0.18486 0.44542 1.00000
  Zn1 Zn 0.25572 0.75058 0.24312 1.00000
  Zn2 Zn 0.75058 0.25572 0.24312 1.00000
  Zn3 Zn 0.75058 0.75058 0.24312 1.00000
  Zn4 Zn 0.24942 0.74428 0.75688 1.00000
  Zn5 Zn 0.74428 0.24942 0.75688 1.00000
  Zn6 Zn 0.24942 0.24942 0.75688 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.00000 1.00000
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