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Pu(Ni3Ge2)2

Alexandria ALEX

Alex-ID: agm003661235 · Space group: I-42m (#121)

Basic Information

Formula
Pu(Ni3Ge2)2
Alex-ID
agm003661235
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
165.95
ų
Cell a
6.1143
Å
Cell b
6.1143
Å
Cell c
6.1143
Å
α angle
93.30
°
β angle
118.11
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Ni3Ge2)2
Pu
1.00 · 9.1%
Ni
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.2610
eV/atom
Corrected total energy
-70.3762
eV
Raw total energy
-70.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.4502
Total magnetisation
5.1282
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

PuNi5Ge3 Ni5Ge3 Pu(NiGe)2

Computed at

2022-04-08 12:51:00.868534

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: agm003661235).

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 agm003661235
data_agm003661235
_cell_length_a     6.11434
_cell_length_b     6.11434
_cell_length_c     6.11434
_cell_angle_alpha  93.30165
_cell_angle_beta   118.11246
_cell_angle_gamma  118.11246
_cell_volume       165.94778
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.75337 0.44824 1.00000
  Ni2 Ni 0.00000 0.44824 0.75337 1.00000
  Ni3 Ni 0.69487 0.24663 0.24663 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.30513 0.55176 0.55176 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.11832 0.52794 1.00000
  Ge2 Ge 0.59039 0.47206 0.47206 1.00000
  Ge3 Ge 0.00000 0.52794 0.11832 1.00000
  Ge4 Ge 0.40961 0.88168 0.88168 1.00000
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