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PuAl5Au7

Alexandria ALEX

Alex-ID: agm003679945 · Space group: Imm2 (#44)

Basic Information

Formula
PuAl5Au7
Alex-ID
agm003679945
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
234.87
ų
Cell a
5.5345
Å
Cell b
7.0796
Å
Cell c
7.0796
Å
α angle
82.89
°
β angle
66.99
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl5Au7
Pu
1.00 · 7.7%
Al
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.3937
eV/atom
Corrected total energy
-61.1188
eV
Raw total energy
-61.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
18.6675
Total magnetisation
5.5072
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

AlAu Pu2(AlAu3)3 Al2Au

Computed at

2022-04-10 05:47:44.475876

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: agm003679945).

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 agm003679945
data_agm003679945
_cell_length_a     5.53448
_cell_length_b     7.07960
_cell_length_c     7.07960
_cell_angle_alpha  82.88738
_cell_angle_beta   66.99104
_cell_angle_gamma  66.99104
_cell_volume       234.87377
_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 0.99600 0.00400 0.00400 1.00000
  Al1 Al 0.49785 0.00423 0.48987 1.00000
  Al2 Al 0.00805 0.00423 0.48987 1.00000
  Al3 Al 0.49785 0.48987 0.00423 1.00000
  Al4 Al 0.00805 0.48987 0.00423 1.00000
  Al5 Al 0.73882 0.76118 0.76118 1.00000
  Au1 Au 0.66232 0.33768 0.33768 1.00000
  Au2 Au 0.31847 0.68153 0.68153 1.00000
  Au3 Au 0.98462 0.35088 0.67987 1.00000
  Au4 Au 0.98462 0.67987 0.35088 1.00000
  Au5 Au 0.26795 0.23205 0.23205 1.00000
  Au6 Au 0.51769 0.79039 0.17422 1.00000
  Au7 Au 0.51769 0.17422 0.79039 1.00000
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