Navigation

HEAS Data Platform · Materials Science Database

Pu5Si5Ge2

Alexandria ALEX

Alex-ID: agm005659733 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Si5Ge2
Alex-ID
agm005659733
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.23
ų
Cell a
4.0799
Å
Cell b
7.5411
Å
Cell c
8.6679
Å
α angle
88.98
°
β angle
76.39
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Si5Ge2
Pu
5.00 · 41.7%
Si
5.00 · 41.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-112.1860
eV
Raw total energy
-112.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
41.7320
Total magnetisation
26.6911
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pu3Si4 Pu3Ge5 PuGe

Computed at

2023-06-19 10:37:19.173822

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: agm005659733).

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 agm005659733
data_agm005659733
_cell_length_a     4.07994
_cell_length_b     7.54112
_cell_length_c     8.66790
_cell_angle_alpha  88.97652
_cell_angle_beta   76.38787
_cell_angle_gamma  74.30520
_cell_volume       249.23461
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.40574 0.27964 0.90888 1.00000
  Pu3 Pu 0.31681 0.05313 0.31326 1.00000
  Pu4 Pu 0.68319 0.94687 0.68674 1.00000
  Pu5 Pu 0.59426 0.72036 0.09112 1.00000
  Si1 Si 0.92998 0.76785 0.37219 1.00000
  Si2 Si 0.23062 0.70616 0.83260 1.00000
  Si3 Si 0.76938 0.29384 0.16740 1.00000
  Si4 Si 0.07002 0.23215 0.62781 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.85102 0.53235 0.76560 1.00000
  Ge2 Ge 0.14898 0.46765 0.23440 1.00000
Get direct link