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Pu3Fe3Ge2Au

Alexandria ALEX

Alex-ID: agm002336740 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pu3Fe3Ge2Au
Alex-ID
agm002336740
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
167.63
ų
Cell a
4.5531
Å
Cell b
6.5202
Å
Cell c
6.5202
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Fe3Ge2Au
Ge
2.00 · 22.2%
Au
1.00 · 11.1%
Fe
3.00 · 33.3%
Pu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1869
eV/atom
Corrected total energy
-82.5780
eV
Raw total energy
-82.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
20.5271
Total magnetisation
-9.0289
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Pu5Ge3 Pu3(Fe3Ge)2 PuFeGe PuAu2

Computed at

2019-02-08 08:44:50

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: agm002336740).

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 agm002336740
data_agm002336740
_cell_length_a     4.55309
_cell_length_b     6.52018
_cell_length_c     6.52018
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.63145
_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 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.77823 0.77823 1.00000
  Fe2 Fe 0.50000 0.22177 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.22177 1.00000
  Pu1 Pu 0.00000 0.00000 0.53631 1.00000
  Pu2 Pu 0.00000 0.53631 0.00000 1.00000
  Pu3 Pu 0.00000 0.46369 0.46369 1.00000
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