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Pu2Cu3Ge

Alexandria ALEX

Alex-ID: agm002334945 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Cu3Ge
Alex-ID
agm002334945
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.74
ų
Cell a
5.3102
Å
Cell b
5.3102
Å
Cell c
5.3102
Å
α angle
59.52
°
β angle
59.52
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Cu3Ge
Ge
1.00 · 16.7%
Cu
3.00 · 50.0%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.1254
eV/atom
Corrected total energy
-46.5134
eV
Raw total energy
-46.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4701
Total magnetisation
11.1806
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuCu2 Pu5Ge3 Cu

Computed at

2019-02-03 22:36:41

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: agm002334945).

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 agm002334945
data_agm002334945
_cell_length_a     5.31018
_cell_length_b     5.31017
_cell_length_c     5.31017
_cell_angle_alpha  59.52476
_cell_angle_beta   59.52475
_cell_angle_gamma  59.52475
_cell_volume       104.73522
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.62564 0.62564 0.62564 1.00000
  Pu2 Pu 0.37436 0.37436 0.37436 1.00000
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