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Y(PuAu3)2

Alexandria ALEX

Alex-ID: agm005668169 · Space group: P6/mmm (#191)

Basic Information

Formula
Y(PuAu3)2
Alex-ID
agm005668169
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
195.42
ų
Cell a
3.2150
Å
Cell b
8.3779
Å
Cell c
8.3779
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PuAu3)2
Y
1.00 · 11.1%
Pu
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.5680
eV/atom
Corrected total energy
-59.9029
eV
Raw total energy
-59.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5841
Total magnetisation
-11.5282
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

YAu2 PuAu2

Computed at

2023-07-10 18:21:35.129487

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: agm005668169).

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 agm005668169
data_agm005668169
_cell_length_a     3.21500
_cell_length_b     8.37786
_cell_length_c     8.37786
_cell_angle_alpha  59.99616
_cell_angle_beta   89.99809
_cell_angle_gamma  89.99808
_cell_volume       195.41621
_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
  Y1 Y 0.00002 1.00000 1.00000 1.00000
  Pu1 Pu 0.99995 0.33335 0.33335 1.00000
  Pu2 Pu 0.00001 0.66665 0.66665 1.00000
  Au1 Au 0.50006 0.00000 0.33212 1.00000
  Au2 Au 0.49995 0.99994 0.66791 1.00000
  Au3 Au 0.49995 0.66791 0.99994 1.00000
  Au4 Au 0.50001 0.33207 0.66796 1.00000
  Au5 Au 0.50001 0.66796 0.33207 1.00000
  Au6 Au 0.50006 0.33212 0.00000 1.00000
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