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Pu4SnGe2Au

Alexandria ALEX

Alex-ID: agm004789086 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4SnGe2Au
Alex-ID
agm004789086
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.37
ų
Cell a
3.5812
Å
Cell b
3.5812
Å
Cell c
15.3889
Å
α angle
83.32
°
β angle
83.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SnGe2Au
Pu
4.00 · 50.0%
Sn
1.00 · 12.5%
Ge
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4487
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-73.8305
eV
Raw total energy
-73.8305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.4593
Total magnetisation
0.9877
μB

Additional Information

Prototype ID

ABC2D4_485_spg166

Decomposition

Pu2SnAu2 Pu2SnGe Pu5Ge3 PuGe

Computed at

2022-07-14 08:49:12.189493

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: agm004789086).

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 agm004789086
data_agm004789086
_cell_length_a     3.58117
_cell_length_b     3.58117
_cell_length_c     15.38888
_cell_angle_alpha  83.31817
_cell_angle_beta   83.31817
_cell_angle_gamma  60.00000
_cell_volume       169.36841
_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 0.38935 0.38935 0.83195 1.00000
  Pu2 Pu 0.91575 0.91575 0.25276 1.00000
  Pu3 Pu 0.08425 0.08425 0.74724 1.00000
  Pu4 Pu 0.61065 0.61065 0.16805 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.79783 0.79783 0.60652 1.00000
  Ge2 Ge 0.20217 0.20217 0.39348 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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