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PuGe5

Alexandria ALEX

Alex-ID: agm001192541 · Space group: Cmmm (#65)

Basic Information

Formula
PuGe5
Alex-ID
agm001192541
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.39
ų
Cell a
3.9733
Å
Cell b
4.4160
Å
Cell c
7.0453
Å
α angle
108.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe5
Ge
5.00 · 83.3%
Pu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-37.6571
eV
Raw total energy
-37.6571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.3850
Total magnetisation
5.2587
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

PuGe3 Ge

Computed at

2021-05-15 19:37:59

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: agm001192541).

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 agm001192541
data_agm001192541
_cell_length_a     3.97332
_cell_length_b     4.41601
_cell_length_c     7.04531
_cell_angle_alpha  108.26431
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.39061
_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
  Ge1 Ge 0.00000 0.65774 0.31549 1.00000
  Ge2 Ge 0.00000 0.34226 0.68451 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.17996 0.35993 1.00000
  Ge5 Ge 0.50000 0.82004 0.64007 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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