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PuNi3Ge

Alexandria ALEX

Alex-ID: agm003718655 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuNi3Ge
Alex-ID
agm003718655
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
164.43
ų
Cell a
5.1856
Å
Cell b
6.9745
Å
Cell c
6.2892
Å
α angle
123.67
°
β angle
114.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNi3Ge
Pu
2.00 · 20.0%
Ni
6.00 · 60.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-74.2473
eV
Raw total energy
-74.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.7427
Total magnetisation
10.4244
μB

Additional Information

Prototype ID

ABC3_5534_spg74

Decomposition

PuNi5Ge3 PuNi2

Computed at

2022-04-16 07:56:07.294914

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: agm003718655).

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 agm003718655
data_agm003718655
_cell_length_a     5.18557
_cell_length_b     6.97446
_cell_length_c     6.28925
_cell_angle_alpha  123.67457
_cell_angle_beta   114.34668
_cell_angle_gamma  90.00000
_cell_volume       164.43381
_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 0.25000 0.34225 0.50000 1.00000
  Pu2 Pu 0.75000 0.65775 0.50000 1.00000
  Ni1 Ni 0.64863 0.14863 0.79726 1.00000
  Ni2 Ni 0.14863 0.14863 0.79726 1.00000
  Ni3 Ni 0.85137 0.85137 0.20274 1.00000
  Ni4 Ni 0.35137 0.85137 0.20274 1.00000
  Ni5 Ni 0.25000 0.77696 0.50000 1.00000
  Ni6 Ni 0.75000 0.22304 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
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