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PuZn3Cu

Alexandria ALEX

Alex-ID: agm003718072 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuZn3Cu
Alex-ID
agm003718072
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
181.12
ų
Cell a
5.2893
Å
Cell b
6.2882
Å
Cell c
6.2880
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn3Cu
Pu
2.00 · 20.0%
Zn
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-44.8276
eV
Raw total energy
-44.8276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
25.9411
Total magnetisation
11.5399
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

PuZn9Cu2 PuZn2 Cu

Computed at

2022-04-30 00:38:27.911461

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: agm003718072).

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 agm003718072
data_agm003718072
_cell_length_a     5.28927
_cell_length_b     6.28821
_cell_length_c     6.28803
_cell_angle_alpha  120.00145
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00090
_cell_volume       181.11799
_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 0.74972 0.66683 0.33335 1.00000
  Pu2 Pu 0.25028 0.33317 0.66669 1.00000
  Zn1 Zn 0.75010 0.61535 0.80777 1.00000
  Zn2 Zn 0.24991 0.80765 0.61541 1.00000
  Zn3 Zn 0.24990 0.38465 0.19223 1.00000
  Zn4 Zn 0.75009 0.19235 0.38459 1.00000
  Zn5 Zn 0.24988 0.80753 0.19217 1.00000
  Zn6 Zn 0.75012 0.19247 0.80783 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
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