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PuZn9Co2

Alexandria ALEX

Alex-ID: agm101226504 · Space group: P6/mmm (#191)

Basic Information

Formula
PuZn9Co2
Alex-ID
agm101226504
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
180.00
ų
Cell a
8.7057
Å
Cell b
8.7057
Å
Cell c
2.7425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn9Co2
Pu
1.00 · 8.3%
Zn
9.00 · 75.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-40.5713
eV
Raw total energy
-40.5713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9237
Total magnetisation
6.3758
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

PuCo3 Pu2Zn17 Pu(Zn10Co)2

Computed at

2025-05-22 18:26:16

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: agm101226504).

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 agm101226504
data_agm101226504
_cell_length_a     8.70569
_cell_length_b     8.70569
_cell_length_c     2.74246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.00228
_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 0.18847 0.81153 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.18847 0.37695 0.50000 1.00000
  Zn5 Zn 0.81153 0.18847 0.50000 1.00000
  Zn6 Zn 0.37695 0.18847 0.50000 1.00000
  Zn7 Zn 0.81153 0.62305 0.50000 1.00000
  Zn8 Zn 0.50000 0.00000 0.00000 1.00000
  Zn9 Zn 0.62305 0.81153 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.00000 1.00000
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