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Pu3Si4Au7

Alexandria ALEX

Alex-ID: agm005696508 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Si4Au7
Alex-ID
agm005696508
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.14
ų
Cell a
4.3509
Å
Cell b
8.3492
Å
Cell c
8.4942
Å
α angle
68.17
°
β angle
75.16
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si4Au7
Pu
3.00 · 21.4%
Si
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3585
eV/atom
Corrected total energy
-92.6490
eV
Raw total energy
-92.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
40.7786
Total magnetisation
16.1877
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pu(SiAu2)2 PuAu2 Pu(SiAu)2

Computed at

2023-06-29 18:33:30.018393

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: agm005696508).

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 agm005696508
data_agm005696508
_cell_length_a     4.35089
_cell_length_b     8.34916
_cell_length_c     8.49421
_cell_angle_alpha  68.16556
_cell_angle_beta   75.16070
_cell_angle_gamma  74.89680
_cell_volume       272.13570
_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 0.31061 0.18669 0.19209 1.00000
  Pu2 Pu 0.68939 0.81331 0.80791 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66763 0.45143 0.21330 1.00000
  Si2 Si 0.33237 0.54857 0.78670 1.00000
  Si3 Si 0.87538 0.90941 0.33982 1.00000
  Si4 Si 0.12462 0.09059 0.66018 1.00000
  Au1 Au 0.32382 0.82053 0.53182 1.00000
  Au2 Au 0.49190 0.22786 0.78833 1.00000
  Au3 Au 0.84563 0.39393 0.91481 1.00000
  Au4 Au 0.67618 0.17947 0.46818 1.00000
  Au5 Au 0.15437 0.60607 0.08519 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50810 0.77214 0.21167 1.00000
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