Navigation

HEAS Data Platform · Materials Science Database

PrNp(NiO3)2

Alexandria ALEX

Alex-ID: agm004950367 · Space group: R3 (#146)

Basic Information

Formula
PrNp(NiO3)2
Alex-ID
agm004950367
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
128.96
ų
Cell a
5.5296
Å
Cell b
5.5288
Å
Cell c
5.8225
Å
α angle
61.66
°
β angle
61.68
°
γ angle
60.01
°

Composition

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

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-2.4434
eV/atom
Corrected total energy
-83.4758
eV
Raw total energy
-74.9340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
7.7986
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PrNpO5 Ni NiO

Computed at

2022-07-30 23:05:41.863843

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: agm004950367).

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 agm004950367
data_agm004950367
_cell_length_a     5.52959
_cell_length_b     5.52883
_cell_length_c     5.82250
_cell_angle_alpha  61.65626
_cell_angle_beta   61.67778
_cell_angle_gamma  60.01402
_cell_volume       128.96270
_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 0.79840 0.79824 0.60494 1.00000
  Np1 Np 0.31608 0.31604 0.05176 1.00000
  Ni1 Ni 0.52349 0.52330 0.42991 1.00000
  Ni2 Ni 0.01189 0.01199 0.96402 1.00000
  O1 O 0.61889 0.24479 0.23516 1.00000
  O2 O 0.24479 0.90118 0.23528 1.00000
  O3 O 0.90108 0.61906 0.23501 1.00000
  O4 O 0.35983 0.72612 0.75325 1.00000
  O5 O 0.72607 0.16112 0.75287 1.00000
  O6 O 0.16106 0.35976 0.75301 1.00000
Get direct link