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PuNiGe

Alexandria ALEX

Alex-ID: agm070417907 · Space group: I4_1md (#109)

Basic Information

Formula
PuNiGe
Alex-ID
agm070417907
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
115.33
ų
Cell a
7.6908
Å
Cell b
7.6908
Å
Cell c
7.6908
Å
α angle
149.72
°
β angle
149.72
°
γ angle
43.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiGe
Pu
2.00 · 33.3%
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.4370
eV/atom
Corrected total energy
-52.0885
eV
Raw total energy
-52.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.3187
Total magnetisation
10.2623
μB

Additional Information

Prototype ID

ABC_70_spg9

Decomposition

PuNiGe

Computed at

2025-04-16 03:16:26

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: agm070417907).

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 agm070417907
data_agm070417907
_cell_length_a     7.69078
_cell_length_b     7.69078
_cell_length_c     7.69078
_cell_angle_alpha  149.72222
_cell_angle_beta   149.72222
_cell_angle_gamma  43.34930
_cell_volume       115.32867
_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 0.74755 0.74755 0.00000 1.00000
  Pu2 Pu 0.49755 0.99755 0.50000 1.00000
  Ni1 Ni 0.91674 0.41674 0.50000 1.00000
  Ni2 Ni 0.16674 0.16674 0.00000 1.00000
  Ge1 Ge 0.33163 0.33163 0.00000 1.00000
  Ge2 Ge 0.08163 0.58163 0.50000 1.00000
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