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Pr2NiO4

Alexandria ALEX

Alex-ID: agm005266930 · Space group: Cmce (#64)

Basic Information

Formula
Pr2NiO4
Alex-ID
agm005266930
Elements
3
Sites
14
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
190.95
ų
Cell a
6.7304
Å
Cell b
6.7304
Å
Cell c
5.6969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NiO4
Pr
4.00 · 28.6%
Ni
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-2.8713
eV/atom
Corrected total energy
-110.5668
eV
Raw total energy
-100.6205
eV

Electronic Structure

Indirect band gap
1.6728
eV
Direct band gap
1.6740
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4_25_spg64

Decomposition

Pr2O3 NiO

Computed at

2023-05-06 19:07:58.999280

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: agm005266930).

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 agm005266930
data_agm005266930
_cell_length_a     6.73041
_cell_length_b     6.73041
_cell_length_c     5.69695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.27484
_cell_volume       190.94740
_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 0.13695 0.86305 0.51638 1.00000
  Pr2 Pr 0.86305 0.13695 0.48362 1.00000
  Pr3 Pr 0.36305 0.63695 0.01638 1.00000
  Pr4 Pr 0.63695 0.36305 0.98362 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32108 0.67892 0.43153 1.00000
  O2 O 0.67892 0.32108 0.56847 1.00000
  O3 O 0.17892 0.82108 0.93153 1.00000
  O4 O 0.82108 0.17892 0.06847 1.00000
  O5 O 0.26973 0.23027 0.25000 1.00000
  O6 O 0.23027 0.26973 0.75000 1.00000
  O7 O 0.76973 0.73027 0.25000 1.00000
  O8 O 0.73027 0.76973 0.75000 1.00000
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