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Pu2Al8Ge2Au5

Alexandria ALEX

Alex-ID: agm009273611 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pu2Al8Ge2Au5
Alex-ID
agm009273611
Elements
4
Sites
17
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
334.61
ų
Cell a
18.5362
Å
Cell b
18.5362
Å
Cell c
4.2564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al8Ge2Au5
Pu
2.00 · 11.8%
Al
8.00 · 47.1%
Ge
2.00 · 11.8%
Au
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4540
eV/atom
Corrected total energy
-91.9680
eV
Raw total energy
-91.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.8903
Total magnetisation
11.1262
μB

Additional Information

Prototype ID

A2B2C5D8_8_spg65

Decomposition

Pu2Al8Ge2Au5

Computed at

2024-12-08 02:44:31

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: agm009273611).

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 agm009273611
data_agm009273611
_cell_length_a     18.53623
_cell_length_b     18.53623
_cell_length_c     4.25641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.77374
_cell_volume       334.60809
_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 0.70315 0.29685 0.50000 1.00000
  Pu2 Pu 0.29685 0.70315 0.50000 1.00000
  Al1 Al 0.62504 0.37496 0.00000 1.00000
  Al2 Al 0.37496 0.62504 0.00000 1.00000
  Al3 Al 0.87515 0.12485 0.50000 1.00000
  Al4 Al 0.12485 0.87515 0.50000 1.00000
  Al5 Al 0.95788 0.04212 0.50000 1.00000
  Al6 Al 0.04212 0.95788 0.50000 1.00000
  Al7 Al 0.54195 0.45805 0.00000 1.00000
  Al8 Al 0.45805 0.54195 0.00000 1.00000
  Ge1 Ge 0.76800 0.23200 0.00000 1.00000
  Ge2 Ge 0.23200 0.76800 0.00000 1.00000
  Au1 Au 0.83669 0.16331 0.00000 1.00000
  Au2 Au 0.16331 0.83669 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.58261 0.41739 0.50000 1.00000
  Au5 Au 0.41739 0.58261 0.50000 1.00000
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