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Pu2ZnAu

Alexandria ALEX

Alex-ID: agm003636473 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu2ZnAu
Alex-ID
agm003636473
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.47
ų
Cell a
5.1105
Å
Cell b
6.3550
Å
Cell c
6.3550
Å
α angle
47.39
°
β angle
66.29
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ZnAu
Pu
4.00 · 50.0%
Zn
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5160
eV/atom
Formation energy
0.2097
eV/atom
Corrected total energy
-64.7615
eV
Raw total energy
-64.7615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.2967
Total magnetisation
-0.0181
μB

Additional Information

Prototype ID

ABC2_6425_spg99

Decomposition

PuZnAu Pu

Computed at

2022-04-15 08:00:57.291167

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: agm003636473).

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 agm003636473
data_agm003636473
_cell_length_a     5.11055
_cell_length_b     6.35504
_cell_length_c     6.35504
_cell_angle_alpha  47.38525
_cell_angle_beta   66.29132
_cell_angle_gamma  66.29132
_cell_volume       136.46610
_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 0.24813 0.25187 0.75187 1.00000
  Pu2 Pu 0.25187 0.74813 0.24813 1.00000
  Pu3 Pu 0.75187 0.74813 0.24813 1.00000
  Pu4 Pu 0.74813 0.25187 0.75187 1.00000
  Zn1 Zn 0.75000 0.25098 0.24902 1.00000
  Zn2 Zn 0.25000 0.74902 0.75098 1.00000
  Au1 Au 0.25000 0.24779 0.25221 1.00000
  Au2 Au 0.75000 0.75221 0.74779 1.00000
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