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Pu5Ge5Au2

Alexandria ALEX

Alex-ID: agm005659865 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Ge5Au2
Alex-ID
agm005659865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.78
ų
Cell a
4.5572
Å
Cell b
7.9726
Å
Cell c
8.1272
Å
α angle
73.42
°
β angle
73.72
°
γ angle
73.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Ge5Au2
Pu
5.00 · 41.7%
Ge
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.4028
eV/atom
Corrected total energy
-106.1352
eV
Raw total energy
-106.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
44.4290
Total magnetisation
-16.5892
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PuGe PuGeAu

Computed at

2023-06-19 04:11:09.130442

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: agm005659865).

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 agm005659865
data_agm005659865
_cell_length_a     4.55723
_cell_length_b     7.97261
_cell_length_c     8.12718
_cell_angle_alpha  73.42487
_cell_angle_beta   73.71774
_cell_angle_gamma  73.39301
_cell_volume       264.77776
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.39497 0.27975 0.93032 1.00000
  Pu3 Pu 0.31619 0.01649 0.35113 1.00000
  Pu4 Pu 0.68381 0.98351 0.64887 1.00000
  Pu5 Pu 0.60503 0.72025 0.06968 1.00000
  Ge1 Ge 0.94729 0.76363 0.34180 1.00000
  Ge2 Ge 0.24178 0.73371 0.78272 1.00000
  Ge3 Ge 0.75822 0.26629 0.21728 1.00000
  Ge4 Ge 0.05271 0.23637 0.65820 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84830 0.55431 0.74910 1.00000
  Au2 Au 0.15170 0.44569 0.25090 1.00000
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