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PuSiAu3

Alexandria ALEX

Alex-ID: agm005806751 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PuSiAu3
Alex-ID
agm005806751
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
399.30
ų
Cell a
4.8347
Å
Cell b
9.4276
Å
Cell c
8.7605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSiAu3
Pu
4.00 · 20.0%
Si
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.3204
eV/atom
Corrected total energy
-124.7554
eV
Raw total energy
-124.7554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
56.3287
Total magnetisation
21.7241
μB

Additional Information

Prototype ID

ABC3_4826_spg62

Decomposition

Pu(SiAu2)2 PuAu2

Computed at

2023-07-05 20:38:16.256689

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: agm005806751).

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 agm005806751
data_agm005806751
_cell_length_a     4.83467
_cell_length_b     9.42758
_cell_length_c     8.76053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.29821
_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 0.75000 0.76624 0.98307 1.00000
  Pu2 Pu 0.25000 0.73376 0.48307 1.00000
  Pu3 Pu 0.75000 0.26624 0.51693 1.00000
  Pu4 Pu 0.25000 0.23376 0.01693 1.00000
  Si1 Si 0.25000 0.14303 0.69162 1.00000
  Si2 Si 0.25000 0.64303 0.80838 1.00000
  Si3 Si 0.75000 0.35697 0.19162 1.00000
  Si4 Si 0.75000 0.85697 0.30838 1.00000
  Au1 Au 0.25000 0.58126 0.08107 1.00000
  Au2 Au 0.75000 0.41874 0.91893 1.00000
  Au3 Au 0.25000 0.08126 0.41893 1.00000
  Au4 Au 0.75000 0.91874 0.58107 1.00000
  Au5 Au 0.25000 0.41278 0.67166 1.00000
  Au6 Au 0.75000 0.08722 0.17166 1.00000
  Au7 Au 0.25000 0.91278 0.82834 1.00000
  Au8 Au 0.75000 0.60484 0.66682 1.00000
  Au9 Au 0.25000 0.39516 0.33318 1.00000
  Au10 Au 0.75000 0.10484 0.83318 1.00000
  Au11 Au 0.75000 0.58722 0.32834 1.00000
  Au12 Au 0.25000 0.89516 0.16682 1.00000
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