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Pu5Si2Ge5

Alexandria ALEX

Alex-ID: agm005659720 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Si2Ge5
Alex-ID
agm005659720
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.07
ų
Cell a
4.0985
Å
Cell b
7.6628
Å
Cell c
8.8135
Å
α angle
83.71
°
β angle
76.55
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Si2Ge5
Pu
5.00 · 41.7%
Si
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-110.3428
eV
Raw total energy
-110.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
46.1140
Total magnetisation
-16.3433
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pu3Si4 Pu3Ge5 PuGe

Computed at

2023-06-19 10:20:55.842859

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: agm005659720).

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 agm005659720
data_agm005659720
_cell_length_a     4.09850
_cell_length_b     7.66279
_cell_length_c     8.81351
_cell_angle_alpha  83.70897
_cell_angle_beta   76.55496
_cell_angle_gamma  74.48867
_cell_volume       259.07352
_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 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.68743 0.71372 0.91142 1.00000
  Pu3 Pu 0.37692 0.93738 0.30878 1.00000
  Pu4 Pu 0.62308 0.06262 0.69122 1.00000
  Pu5 Pu 0.31257 0.28628 0.08858 1.00000
  Si1 Si 0.37809 0.47855 0.76527 1.00000
  Si2 Si 0.62191 0.52145 0.23473 1.00000
  Ge1 Ge 0.69878 0.22905 0.37338 1.00000
  Ge2 Ge 0.93256 0.31023 0.82465 1.00000
  Ge3 Ge 0.06744 0.68977 0.17535 1.00000
  Ge4 Ge 0.30122 0.77095 0.62662 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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