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Pu4SiAu8

Alexandria ALEX

Alex-ID: agm097808947 · Space group: Cmmm (#65)

Basic Information

Formula
Pu4SiAu8
Alex-ID
agm097808947
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.68
ų
Cell a
3.5483
Å
Cell b
9.9641
Å
Cell c
9.9639
Å
α angle
126.09
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SiAu8
Pu
4.00 · 30.8%
Si
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-93.8620
eV
Raw total energy
-93.8620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
46.3740
Total magnetisation
22.2526
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

PuAu2 Pu(SiAu)2

Computed at

2025-06-18 23:42:50

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: agm097808947).

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 agm097808947
data_agm097808947
_cell_length_a     3.54832
_cell_length_b     9.96409
_cell_length_c     9.96393
_cell_angle_alpha  126.08840
_cell_angle_beta   90.00640
_cell_angle_gamma  89.99334
_cell_volume       284.68273
_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 0.00003 0.03633 0.03631 1.00000
  Pu2 Pu 0.99985 0.49325 0.04512 1.00000
  Pu3 Pu 0.00001 0.50215 0.50215 1.00000
  Pu4 Pu 0.00014 0.04518 0.49330 1.00000
  Si1 Si 0.50001 0.76923 0.76923 1.00000
  Au1 Au 0.50011 0.83115 0.16848 1.00000
  Au2 Au 0.49996 0.35080 0.18768 1.00000
  Au3 Au 0.50011 0.36998 0.70734 1.00000
  Au4 Au 0.99987 0.87616 0.66229 1.00000
  Au5 Au 0.50009 0.18768 0.35079 1.00000
  Au6 Au 0.49985 0.70731 0.36995 1.00000
  Au7 Au 0.00011 0.66230 0.87619 1.00000
  Au8 Au 0.49985 0.16847 0.83116 1.00000
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