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HEAS Data Platform · Materials Science Database

Pu3Ni6Ge5

Alexandria ALEX

Alex-ID: agm017397840 · Space group: Immm (#71)

Basic Information

Formula
Pu3Ni6Ge5
Alex-ID
agm017397840
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.69
ų
Cell a
7.7322
Å
Cell b
7.7322
Å
Cell c
7.7322
Å
α angle
148.59
°
β angle
108.54
°
γ angle
80.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ni6Ge5
Pu
3.00 · 21.4%
Ni
6.00 · 42.9%
Ge
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.4431
eV/atom
Corrected total energy
-106.9896
eV
Raw total energy
-106.9896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
34.4500
Total magnetisation
16.1753
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

PuNi3Ge2 Pu2Ni3Ge Pu(NiGe)2

Computed at

2024-11-17 04:44:28.942257

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: agm017397840).

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 agm017397840
data_agm017397840
_cell_length_a     7.73221
_cell_length_b     7.73221
_cell_length_c     7.73221
_cell_angle_alpha  148.59142
_cell_angle_beta   108.53723
_cell_angle_gamma  80.13115
_cell_volume       223.69421
_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
  Pu2 Pu 0.69585 0.69585 0.00000 1.00000
  Pu3 Pu 0.30415 0.30415 0.00000 1.00000
  Ni1 Ni 0.30687 0.50000 0.80687 1.00000
  Ni2 Ni 0.69313 0.50000 0.19313 1.00000
  Ni3 Ni 0.60021 0.87843 0.72178 1.00000
  Ni4 Ni 0.39979 0.12157 0.27822 1.00000
  Ni5 Ni 0.15666 0.87843 0.27822 1.00000
  Ni6 Ni 0.84334 0.12157 0.72178 1.00000
  Ge1 Ge 0.32547 0.66941 0.65606 1.00000
  Ge2 Ge 0.67453 0.33059 0.34394 1.00000
  Ge3 Ge 0.01335 0.66941 0.34394 1.00000
  Ge4 Ge 0.98665 0.33059 0.65606 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
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