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Pu3Ge4Au7

Alexandria ALEX

Alex-ID: agm005693741 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ge4Au7
Alex-ID
agm005693741
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.26
ų
Cell a
4.4654
Å
Cell b
8.4651
Å
Cell c
8.6336
Å
α angle
68.04
°
β angle
75.01
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ge4Au7
Pu
3.00 · 21.4%
Ge
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3421
eV/atom
Corrected total energy
-89.1956
eV
Raw total energy
-89.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
42.9467
Total magnetisation
16.2042
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Pu3Ge4Au7

Computed at

2023-06-29 19:44:58.158445

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: agm005693741).

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 agm005693741
data_agm005693741
_cell_length_a     4.46545
_cell_length_b     8.46511
_cell_length_c     8.63362
_cell_angle_alpha  68.04329
_cell_angle_beta   75.01252
_cell_angle_gamma  74.70695
_cell_volume       287.25839
_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 0.30735 0.19140 0.19389 1.00000
  Pu2 Pu 0.69265 0.80860 0.80611 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66926 0.45464 0.20684 1.00000
  Ge2 Ge 0.33074 0.54536 0.79316 1.00000
  Ge3 Ge 0.86819 0.91728 0.34634 1.00000
  Ge4 Ge 0.13181 0.08272 0.65366 1.00000
  Au1 Au 0.33272 0.80929 0.52527 1.00000
  Au2 Au 0.49173 0.21193 0.80461 1.00000
  Au3 Au 0.85352 0.38047 0.91249 1.00000
  Au4 Au 0.66728 0.19071 0.47473 1.00000
  Au5 Au 0.14648 0.61953 0.08751 1.00000
  Au6 Au 1.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50827 0.78807 0.19539 1.00000
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