Navigation

HEAS Data Platform · Materials Science Database

PrPu(NiO3)2

Alexandria ALEX

Alex-ID: agm004950366 · Space group: R3 (#146)

Basic Information

Formula
PrPu(NiO3)2
Alex-ID
agm004950366
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
128.19
ų
Cell a
5.5259
Å
Cell b
5.5275
Å
Cell c
5.8033
Å
α angle
61.57
°
β angle
61.55
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu(NiO3)2
Pr
1.00 · 10.0%
Pu
1.00 · 10.0%
Ni
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.3855
eV/atom
Corrected total energy
-84.2882
eV
Raw total energy
-75.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.0403
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PrPuO4 NiO

Computed at

2022-07-30 23:17:30.322519

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: agm004950366).

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 agm004950366
data_agm004950366
_cell_length_a     5.52586
_cell_length_b     5.52747
_cell_length_c     5.80327
_cell_angle_alpha  61.56552
_cell_angle_beta   61.54963
_cell_angle_gamma  59.97853
_cell_volume       128.18675
_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
  Pr1 Pr 0.79705 0.79722 0.60858 1.00000
  Pu1 Pu 0.31639 0.31636 0.05092 1.00000
  Ni1 Ni 0.52286 0.52298 0.43114 1.00000
  Ni2 Ni 0.01153 0.01150 0.96559 1.00000
  O1 O 0.62031 0.24576 0.23473 1.00000
  O2 O 0.24578 0.89923 0.23459 1.00000
  O3 O 0.89934 0.62023 0.23480 1.00000
  O4 O 0.35794 0.72753 0.75152 1.00000
  O5 O 0.72765 0.16281 0.75164 1.00000
  O6 O 0.16274 0.35798 0.75169 1.00000
Get direct link