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Pu2Zn3Au2

Alexandria ALEX

Alex-ID: agm003307366 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zn3Au2
Alex-ID
agm003307366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.05
ų
Cell a
3.4984
Å
Cell b
6.3779
Å
Cell c
7.2979
Å
α angle
123.61
°
β angle
90.00
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn3Au2
Pu
2.00 · 28.6%
Zn
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2919
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-39.5437
eV
Raw total energy
-39.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.5872
Total magnetisation
0.0545
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Pu2Zn16Au PuZn9Au2 PuZnAu

Computed at

2022-02-04 01:35:54.049694

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: agm003307366).

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 agm003307366
data_agm003307366
_cell_length_a     3.49838
_cell_length_b     6.37795
_cell_length_c     7.29789
_cell_angle_alpha  123.60663
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91767
_cell_volume       128.05358
_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 0.81067 0.62133 0.12095 1.00000
  Pu2 Pu 0.18933 0.37867 0.87905 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.56514 0.13028 0.42239 1.00000
  Zn3 Zn 0.43486 0.86972 0.57761 1.00000
  Au1 Au 0.82765 0.65530 0.70175 1.00000
  Au2 Au 0.17235 0.34470 0.29825 1.00000
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