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Pu2AlAu2

Alexandria ALEX

Alex-ID: agm005954079 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2AlAu2
Alex-ID
agm005954079
Elements
3
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
465.58
ų
Cell a
7.2679
Å
Cell b
7.2679
Å
Cell c
8.8139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AlAu2
Pu
8.00 · 40.0%
Al
4.00 · 20.0%
Au
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-162.7842
eV
Raw total energy
-162.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
86.8870
Total magnetisation
45.5237
μB

Additional Information

Prototype ID

AB2C2_1059_spg127

Decomposition

Pu3(AlAu2)2 Pu

Computed at

2023-08-03 10:20:11.689011

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: agm005954079).

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 agm005954079
data_agm005954079
_cell_length_a     7.26794
_cell_length_b     7.26794
_cell_length_c     8.81391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.57640
_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 0.66763 0.83232 0.50000 1.00000
  Pu2 Pu 0.33237 0.16768 0.50000 1.00000
  Pu3 Pu 0.83237 0.33232 0.00000 1.00000
  Pu4 Pu 0.16763 0.66768 0.00000 1.00000
  Pu5 Pu 0.83232 0.33237 0.50000 1.00000
  Pu6 Pu 0.16768 0.66763 0.50000 1.00000
  Pu7 Pu 0.33232 0.16763 0.00000 1.00000
  Pu8 Pu 0.66768 0.83237 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.24978 1.00000
  Al2 Al 0.00000 0.00000 0.74978 1.00000
  Al3 Al 0.50000 0.50000 0.75022 1.00000
  Al4 Al 0.00000 0.00000 0.25022 1.00000
  Au1 Au 0.35963 0.85963 0.25000 1.00000
  Au2 Au 0.64037 0.14037 0.25000 1.00000
  Au3 Au 0.14037 0.35963 0.75000 1.00000
  Au4 Au 0.85963 0.64037 0.75000 1.00000
  Au5 Au 0.85963 0.64037 0.25000 1.00000
  Au6 Au 0.14037 0.35963 0.25000 1.00000
  Au7 Au 0.35963 0.85963 0.75000 1.00000
  Au8 Au 0.64037 0.14037 0.75000 1.00000
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