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PuSi2Au9

Alexandria ALEX

Alex-ID: agm102016899 · Space group: P6/mmm (#191)

Basic Information

Formula
PuSi2Au9
Alex-ID
agm102016899
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
229.59
ų
Cell a
8.6553
Å
Cell b
8.6553
Å
Cell c
3.5388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSi2Au9
Pu
1.00 · 8.3%
Si
2.00 · 16.7%
Au
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-55.3142
eV
Raw total energy
-55.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
18.1644
Total magnetisation
5.5228
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Pu(SiAu2)2 Au

Computed at

2025-05-21 06:47:13

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: agm102016899).

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 agm102016899
data_agm102016899
_cell_length_a     8.65525
_cell_length_b     8.65525
_cell_length_c     3.53879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.58615
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Au1 Au 0.62918 0.81459 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.18541 0.37082 0.50000 1.00000
  Au5 Au 0.37082 0.18541 0.50000 1.00000
  Au6 Au 0.81459 0.18541 0.50000 1.00000
  Au7 Au 0.81459 0.62918 0.50000 1.00000
  Au8 Au 0.50000 0.00000 0.00000 1.00000
  Au9 Au 0.18541 0.81459 0.50000 1.00000
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