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Pu3Ge5

Alexandria ALEX

Alex-ID: agm005535136 · Space group: Fdd2 (#43)

Basic Information

Formula
Pu3Ge5
Alex-ID
agm005535136
Elements
2
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
352.71
ų
Cell a
5.7973
Å
Cell b
7.5846
Å
Cell c
9.1516
Å
α angle
83.05
°
β angle
71.53
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ge5
Pu
6.00 · 37.5%
Ge
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.3860
eV/atom
Corrected total energy
-138.3408
eV
Raw total energy
-138.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
59.2226
Total magnetisation
10.9001
μB

Additional Information

Prototype ID

A3B5_62_spg43

Decomposition

Pu3Ge5

Computed at

2023-05-28 02:02:16.411519

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: agm005535136).

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 agm005535136
data_agm005535136
_cell_length_a     5.79726
_cell_length_b     7.58462
_cell_length_c     9.15161
_cell_angle_alpha  83.04747
_cell_angle_beta   71.53447
_cell_angle_gamma  67.53172
_cell_volume       352.70595
_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 0.97145 0.38894 0.65939 1.00000
  Pu2 Pu 0.63962 0.38894 0.34061 1.00000
  Pu3 Pu 0.88083 0.88894 0.84061 1.00000
  Pu4 Pu 0.23023 0.88894 0.15939 1.00000
  Pu5 Pu 0.54943 0.90113 0.50000 1.00000
  Pu6 Pu 0.29943 0.40113 1.00000 1.00000
  Ge1 Ge 0.48926 0.72258 0.82834 1.00000
  Ge2 Ge 0.78817 0.72258 0.17166 1.00000
  Ge3 Ge 0.56760 0.22258 0.67166 1.00000
  Ge4 Ge 0.20982 0.22258 0.32834 1.00000
  Ge5 Ge 0.67689 0.08742 0.14388 1.00000
  Ge6 Ge 0.23569 0.08742 0.85612 1.00000
  Ge7 Ge 0.07077 0.58742 0.35612 1.00000
  Ge8 Ge 0.34181 0.58742 0.64388 1.00000
  Ge9 Ge 0.00800 0.98400 0.50000 1.00000
  Ge10 Ge 0.75800 0.48400 1.00000 1.00000
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