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Pu2Zn3AgAu12

Alexandria ALEX

Alex-ID: agm004501418 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Zn3AgAu12
Alex-ID
agm004501418
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.18
ų
Cell a
10.3258
Å
Cell b
10.3258
Å
Cell c
10.3258
Å
α angle
39.23
°
β angle
39.23
°
γ angle
39.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn3AgAu12
Pu
2.00 · 11.1%
Zn
3.00 · 16.7%
Ag
1.00 · 5.6%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.0425
eV/atom
Corrected total energy
-75.4434
eV
Raw total energy
-75.4434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
37.4722
Total magnetisation
10.9891
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

AgAu6 Pu(ZnAu2)2 PuAu2 AgAu

Computed at

2022-06-21 01:20:04.504699

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: agm004501418).

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 agm004501418
data_agm004501418
_cell_length_a     10.32577
_cell_length_b     10.32577
_cell_length_c     10.32577
_cell_angle_alpha  39.22973
_cell_angle_beta   39.22973
_cell_angle_gamma  39.22973
_cell_volume       396.18181
_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 0.63892 0.63892 0.63892 1.00000
  Pu2 Pu 0.36108 0.36108 0.36108 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.40912 0.40912 0.81576 1.00000
  Au2 Au 0.87249 0.87249 0.42707 1.00000
  Au3 Au 0.42707 0.87249 0.87249 1.00000
  Au4 Au 0.81576 0.40912 0.40912 1.00000
  Au5 Au 0.87249 0.42707 0.87249 1.00000
  Au6 Au 0.40912 0.81576 0.40912 1.00000
  Au7 Au 0.59088 0.59088 0.18424 1.00000
  Au8 Au 0.12751 0.12751 0.57293 1.00000
  Au9 Au 0.57293 0.12751 0.12751 1.00000
  Au10 Au 0.18424 0.59088 0.59088 1.00000
  Au11 Au 0.12751 0.57293 0.12751 1.00000
  Au12 Au 0.59088 0.18424 0.59088 1.00000
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