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Pu6ZnGe5

Alexandria ALEX

Alex-ID: agm006136256 · Space group: P2/m (#10)

Basic Information

Formula
Pu6ZnGe5
Alex-ID
agm006136256
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
256.74
ų
Cell a
4.7870
Å
Cell b
7.7207
Å
Cell c
6.9831
Å
α angle
90.00
°
β angle
95.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6ZnGe5
Zn
1.00 · 8.3%
Ge
5.00 · 41.7%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-114.4382
eV
Raw total energy
-114.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
37.5841
Total magnetisation
-11.5085
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Pu4ZnGe3 PuGe

Computed at

2023-09-14 13:25:57.461316

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: agm006136256).

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 agm006136256
data_agm006136256
_cell_length_a     4.78704
_cell_length_b     7.72073
_cell_length_c     6.98308
_cell_angle_alpha  89.99997
_cell_angle_beta   95.86300
_cell_angle_gamma  89.99969
_cell_volume       256.74078
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.71023 0.50000 0.32479 1.00000
  Ge2 Ge 0.28895 0.99999 0.69771 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.71105 0.00001 0.30229 1.00000
  Ge5 Ge 0.28977 0.50000 0.67521 1.00000
  Pu1 Pu 0.77990 0.75397 0.65544 1.00000
  Pu2 Pu 0.77991 0.24600 0.65546 1.00000
  Pu3 Pu 0.50001 0.26216 1.00000 1.00000
  Pu4 Pu 0.49999 0.73784 0.00000 1.00000
  Pu5 Pu 0.22009 0.75400 0.34454 1.00000
  Pu6 Pu 0.22010 0.24603 0.34456 1.00000
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