Navigation

HEAS Data Platform · Materials Science Database

Pu3Ni3Ge8

Alexandria ALEX

Alex-ID: agm005685138 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ni3Ge8
Alex-ID
agm005685138
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.29
ų
Cell a
4.1753
Å
Cell b
8.3404
Å
Cell c
9.1354
Å
α angle
56.88
°
β angle
76.79
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ni3Ge8
Pu
3.00 · 21.4%
Ni
3.00 · 21.4%
Ge
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-102.1196
eV
Raw total energy
-102.1196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
33.1016
Total magnetisation
15.7868
μB

Additional Information

Prototype ID

A3B3C8_28_spg71

Decomposition

Pu2Ni3Ge5 PuGe3

Computed at

2023-06-29 15:11:45.857822

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: agm005685138).

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 agm005685138
data_agm005685138
_cell_length_a     4.17529
_cell_length_b     8.34045
_cell_length_c     9.13537
_cell_angle_alpha  56.87666
_cell_angle_beta   76.78988
_cell_angle_gamma  75.50442
_cell_volume       256.29328
_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 0.27844 0.75446 0.68867 1.00000
  Pu2 Pu 0.72156 0.24554 0.31133 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.99999 0.50000 0.50000 1.00000
  Ni2 Ni 0.64849 0.69408 0.00895 1.00000
  Ni3 Ni 0.35151 0.30592 0.99105 1.00000
  Ge1 Ge 0.12429 0.17825 0.57317 1.00000
  Ge2 Ge 0.87571 0.82175 0.42683 1.00000
  Ge3 Ge 0.81902 0.46221 0.89976 1.00000
  Ge4 Ge 0.18098 0.53779 0.10024 1.00000
  Ge5 Ge 0.52719 0.64612 0.29951 1.00000
  Ge6 Ge 0.47282 0.35388 0.70049 1.00000
  Ge7 Ge 0.36856 0.01075 0.25214 1.00000
  Ge8 Ge 0.63144 0.98925 0.74786 1.00000
Get direct link