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Pu5Ge3

Alexandria ALEX

Alex-ID: agm007994915 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pu5Ge3
Alex-ID
agm007994915
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
381.32
ų
Cell a
8.2984
Å
Cell b
8.2984
Å
Cell c
8.2984
Å
α angle
123.38
°
β angle
123.38
°
γ angle
84.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Ge3
Pu
10.00 · 62.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-176.3277
eV
Raw total energy
-176.3277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
75.7252
Total magnetisation
35.1976
μB

Additional Information

Prototype ID

A3B5_589_spg2

Decomposition

Pu5Ge3

Computed at

2024-08-26 03:48:09.905209

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: agm007994915).

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 agm007994915
data_agm007994915
_cell_length_a     8.29841
_cell_length_b     8.29841
_cell_length_c     8.29841
_cell_angle_alpha  123.38161
_cell_angle_beta   123.38161
_cell_angle_gamma  84.23633
_cell_volume       381.31780
_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 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.68949 0.50262 0.50000 1.00000
  Pu4 Pu 0.00262 0.18949 0.50000 1.00000
  Pu5 Pu 0.50262 0.00262 0.81313 1.00000
  Pu6 Pu 0.18949 0.68949 0.18687 1.00000
  Pu7 Pu 0.31051 0.49738 0.50000 1.00000
  Pu8 Pu 0.99738 0.81051 0.50000 1.00000
  Pu9 Pu 0.49738 0.99738 0.18687 1.00000
  Pu10 Pu 0.81051 0.31051 0.81313 1.00000
  Ge1 Ge 0.25000 0.25000 0.00000 1.00000
  Ge2 Ge 0.75000 0.75000 0.00000 1.00000
  Ge3 Ge 0.35689 0.14311 0.50000 1.00000
  Ge4 Ge 0.64311 0.85689 0.50000 1.00000
  Ge5 Ge 0.14311 0.64311 0.78623 1.00000
  Ge6 Ge 0.85689 0.35689 0.21377 1.00000
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