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Pu5Ge5Ir2

Alexandria ALEX

Alex-ID: agm005659910 · Space group: C2/m (#12)

Basic Information

Formula
Pu5Ge5Ir2
Alex-ID
agm005659910
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.31
ų
Cell a
4.4502
Å
Cell b
7.9094
Å
Cell c
7.8666
Å
α angle
95.37
°
β angle
73.57
°
γ angle
73.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Ge5Ir2
Pu
5.00 · 41.7%
Ge
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-118.1458
eV
Raw total energy
-118.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
41.3686
Total magnetisation
15.6655
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PuGe PuGeIr

Computed at

2023-06-19 06:12:54.877833

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: agm005659910).

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 agm005659910
data_agm005659910
_cell_length_a     4.45023
_cell_length_b     7.90936
_cell_length_c     7.86659
_cell_angle_alpha  95.36765
_cell_angle_beta   73.56924
_cell_angle_gamma  73.66059
_cell_volume       250.30898
_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 0.69450 0.68570 0.92531 1.00000
  Pu3 Pu 0.34130 0.98157 0.33583 1.00000
  Pu4 Pu 0.65870 0.01843 0.66417 1.00000
  Pu5 Pu 0.30550 0.31430 0.07469 1.00000
  Ge1 Ge 0.70193 0.24813 0.34802 1.00000
  Ge2 Ge 0.97926 0.26698 0.77449 1.00000
  Ge3 Ge 0.02074 0.73302 0.22551 1.00000
  Ge4 Ge 0.29807 0.75187 0.65198 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.40782 0.43796 0.74640 1.00000
  Ir2 Ir 0.59218 0.56204 0.25360 1.00000
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