Navigation

HEAS Data Platform · Materials Science Database

PuZnAu3

Alexandria ALEX

Alex-ID: agm005779306 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PuZnAu3
Alex-ID
agm005779306
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
412.72
ų
Cell a
5.6454
Å
Cell b
5.6514
Å
Cell c
12.9361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnAu3
Pu
4.00 · 20.0%
Zn
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.3193
eV/atom
Corrected total energy
-108.1546
eV
Raw total energy
-108.1546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
58.0010
Total magnetisation
23.0058
μB

Additional Information

Prototype ID

ABC3_1105_spg62

Decomposition

PuAu2 Pu(ZnAu2)2

Computed at

2023-07-06 06:54:28.682941

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: agm005779306).

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 agm005779306
data_agm005779306
_cell_length_a     5.64536
_cell_length_b     5.65140
_cell_length_c     12.93608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.71550
_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 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.31369 0.80629 0.25000 1.00000
  Zn2 Zn 0.81369 0.69371 0.75000 1.00000
  Zn3 Zn 0.68631 0.19371 0.75000 1.00000
  Zn4 Zn 0.18631 0.30629 0.25000 1.00000
  Au1 Au 0.98794 0.99504 0.89214 1.00000
  Au2 Au 0.48794 0.50496 0.39214 1.00000
  Au3 Au 0.48794 0.50496 0.10786 1.00000
  Au4 Au 0.01206 0.00496 0.39214 1.00000
  Au5 Au 0.01206 0.00496 0.10786 1.00000
  Au6 Au 0.51206 0.49504 0.60786 1.00000
  Au7 Au 0.51206 0.49504 0.89214 1.00000
  Au8 Au 0.98794 0.99504 0.60786 1.00000
  Au9 Au 0.64401 0.13834 0.25000 1.00000
  Au10 Au 0.14401 0.36166 0.75000 1.00000
  Au11 Au 0.35599 0.86166 0.75000 1.00000
  Au12 Au 0.85599 0.63834 0.25000 1.00000
Get direct link