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Pu4NiGe12

Alexandria ALEX

Alex-ID: agm006013465 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Pu4NiGe12
Alex-ID
agm006013465
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
322.15
ų
Cell a
7.4803
Å
Cell b
7.4797
Å
Cell c
7.4799
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NiGe12
Pu
4.00 · 23.5%
Ni
1.00 · 5.9%
Ge
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.3375
eV/atom
Corrected total energy
-124.2575
eV
Raw total energy
-124.2575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
34.7921
Total magnetisation
21.2836
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

NiGe Pu2Ni3Ge5 PuGe3

Computed at

2023-08-08 10:52:31.910363

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: agm006013465).

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 agm006013465
data_agm006013465
_cell_length_a     7.48026
_cell_length_b     7.47969
_cell_length_c     7.47988
_cell_angle_alpha  109.47082
_cell_angle_beta   109.47394
_cell_angle_gamma  109.47289
_cell_volume       322.14547
_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 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.99991 0.28205 0.28208 1.00000
  Ge2 Ge 0.00009 0.71795 0.71792 1.00000
  Ge3 Ge 0.71786 0.71795 0.00004 1.00000
  Ge4 Ge 0.28214 0.28205 0.99996 1.00000
  Ge5 Ge 0.28214 0.99999 0.28208 1.00000
  Ge6 Ge 0.71786 0.00001 0.71792 1.00000
  Ge7 Ge 0.49999 0.24999 0.75000 1.00000
  Ge8 Ge 0.50001 0.75001 0.25000 1.00000
  Ge9 Ge 0.74999 0.24999 0.49999 1.00000
  Ge10 Ge 0.25001 0.75001 0.50001 1.00000
  Ge11 Ge 0.74999 0.49999 0.25000 1.00000
  Ge12 Ge 0.25001 0.50001 0.75000 1.00000
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