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PuNiO6

Alexandria ALEX

Alex-ID: agm005728126 · Space group: C2/m (#12)

Basic Information

Formula
PuNiO6
Alex-ID
agm005728126
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.85
ų
Cell a
5.1929
Å
Cell b
5.2379
Å
Cell c
6.7072
Å
α angle
71.99
°
β angle
51.41
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiO6
Pu
1.00 · 12.5%
Ni
1.00 · 12.5%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4618
eV/atom
Formation energy
-1.3902
eV/atom
Corrected total energy
-60.9863
eV
Raw total energy
-54.6085
eV

Electronic Structure

Indirect band gap
0.4431
eV
Direct band gap
0.4699
eV
DOS at Fermi level
-0.2995
Total magnetisation
-0.0474
μB

Additional Information

Prototype ID

ABC6_734_spg12

Decomposition

PuNiO4 PuO3 NiO8

Computed at

2023-07-25 02:20:02.362800

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: agm005728126).

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 agm005728126
data_agm005728126
_cell_length_a     5.19287
_cell_length_b     5.23794
_cell_length_c     6.70716
_cell_angle_alpha  71.99162
_cell_angle_beta   51.41483
_cell_angle_gamma  60.28408
_cell_volume       123.85222
_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
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  O1 O 0.98590 0.73203 0.28476 1.00000
  O2 O 0.71793 0.26797 0.28475 1.00000
  O3 O 0.28207 0.73203 0.71525 1.00000
  O4 O 0.01410 0.26797 0.71524 1.00000
  O5 O 0.51291 1.00000 0.21083 1.00000
  O6 O 0.48709 0.00000 0.78917 1.00000
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