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Pu2BeGe4Au3

Alexandria ALEX

Alex-ID: agm004511596 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu2BeGe4Au3
Alex-ID
agm004511596
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
198.91
ų
Cell a
4.2011
Å
Cell b
4.2011
Å
Cell c
11.2702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2BeGe4Au3
Pu
2.00 · 20.0%
Be
1.00 · 10.0%
Ge
4.00 · 40.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-63.1039
eV
Raw total energy
-63.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
28.6006
Total magnetisation
10.7470
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Be3Au5 PuGe3 Pu3Ge4Au7 PuGeAu

Computed at

2022-06-22 13:10:58.877029

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: agm004511596).

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 agm004511596
data_agm004511596
_cell_length_a     4.20106
_cell_length_b     4.20106
_cell_length_c     11.27018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.90655
_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 0.27007 1.00000
  Pu2 Pu 0.00000 0.50000 0.72993 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.62927 1.00000
  Ge4 Ge 0.00000 0.50000 0.37073 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.85310 1.00000
  Au3 Au 0.00000 0.50000 0.14690 1.00000
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