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Pu4SiGe2

Alexandria ALEX

Alex-ID: agm005835682 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu4SiGe2
Alex-ID
agm005835682
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.65
ų
Cell a
5.5276
Å
Cell b
5.5276
Å
Cell c
6.8438
Å
α angle
113.82
°
β angle
113.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SiGe2
Pu
4.00 · 57.1%
Si
1.00 · 14.3%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
-0.1216
eV/atom
Corrected total energy
-72.8369
eV
Raw total energy
-72.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
23.5605
Total magnetisation
22.2295
μB

Additional Information

Prototype ID

AB2C4_942_spg121

Decomposition

Pu3Si4 Pu5Ge3 PuGe

Computed at

2023-10-16 01:05:03

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: agm005835682).

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 agm005835682
data_agm005835682
_cell_length_a     5.52761
_cell_length_b     5.52761
_cell_length_c     6.84385
_cell_angle_alpha  113.81830
_cell_angle_beta   113.81830
_cell_angle_gamma  90.00000
_cell_volume       171.65244
_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 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.61969 0.61969 0.23938 1.00000
  Ge2 Ge 0.38031 0.38031 0.76062 1.00000
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