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Pu2Cu4Si3Au

Alexandria ALEX

Alex-ID: agm004520596 · Space group: P-4m2 (#115)

Basic Information

Formula
Pu2Cu4Si3Au
Alex-ID
agm004520596
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
168.15
ų
Cell a
4.0564
Å
Cell b
4.0564
Å
Cell c
10.2194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu4Si3Au
Pu
2.00 · 20.0%
Cu
4.00 · 40.0%
Si
3.00 · 30.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-67.3997
eV
Raw total energy
-67.3996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
24.3380
Total magnetisation
10.5770
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

PuAu2 Pu(CuSi)2 Cu

Computed at

2022-06-21 21:18:09.169626

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: agm004520596).

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 agm004520596
data_agm004520596
_cell_length_a     4.05638
_cell_length_b     4.05638
_cell_length_c     10.21941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.15277
_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 0.50000 0.00000 0.24121 1.00000
  Pu2 Pu 0.00000 0.50000 0.75879 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.64815 1.00000
  Cu4 Cu 0.00000 0.50000 0.35185 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.87231 1.00000
  Si3 Si 0.00000 0.50000 0.12769 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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