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Pu3(SiAu)4

Alexandria ALEX

Alex-ID: agm005693663 · Space group: Immm (#71)

Basic Information

Formula
Pu3(SiAu)4
Alex-ID
agm005693663
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.64
ų
Cell a
4.1742
Å
Cell b
4.2665
Å
Cell c
13.0148
Å
α angle
80.60
°
β angle
80.79
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(SiAu)4
Pu
3.00 · 27.3%
Si
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.4270
eV/atom
Corrected total energy
-82.4941
eV
Raw total energy
-82.4941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
39.7528
Total magnetisation
16.1970
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pu2Si3Au PuAu2 Pu(SiAu)2

Computed at

2023-07-02 02:10:03.090230

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: agm005693663).

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 agm005693663
data_agm005693663
_cell_length_a     4.17423
_cell_length_b     4.26649
_cell_length_c     13.01481
_cell_angle_alpha  80.60023
_cell_angle_beta   80.78527
_cell_angle_gamma  90.02499
_cell_volume       225.63719
_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 0.14671 0.64674 0.70722 1.00000
  Pu2 Pu 0.85331 0.35328 0.29278 1.00000
  Pu3 Pu 0.00001 0.00001 1.00000 1.00000
  Si1 Si 0.54540 0.54616 0.90750 1.00000
  Si2 Si 0.45462 0.45386 0.09250 1.00000
  Si3 Si 0.30916 0.80887 0.38176 1.00000
  Si4 Si 0.69087 0.19116 0.61824 1.00000
  Au1 Au 0.59443 0.09448 0.81064 1.00000
  Au2 Au 0.25002 0.25008 0.49994 1.00000
  Au3 Au 0.75001 0.74995 0.50006 1.00000
  Au4 Au 0.40559 0.90555 0.18936 1.00000
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