Navigation

HEAS Data Platform · Materials Science Database

Ba3PrNiO6

Alexandria ALEX

Alex-ID: agm021925216 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ba3PrNiO6
Alex-ID
agm021925216
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
376.29
ų
Cell a
7.2273
Å
Cell b
7.2273
Å
Cell c
7.2273
Å
α angle
92.62
°
β angle
92.62
°
γ angle
92.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrNiO6
Ba
6.00 · 27.3%
Pr
2.00 · 9.1%
Ni
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-2.5953
eV/atom
Corrected total energy
-149.2669
eV
Raw total energy
-136.5114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5957
Total magnetisation
1.9343
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

BaPr2O4 Ba3Pr2Ni3O10 BaNiO3 BaO

Computed at

2024-10-25 16:54:48.537854

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: agm021925216).

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 agm021925216
data_agm021925216
_cell_length_a     7.22733
_cell_length_b     7.22733
_cell_length_c     7.22733
_cell_angle_alpha  92.62164
_cell_angle_beta   92.62164
_cell_angle_gamma  92.62164
_cell_volume       376.29150
_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
  Ba1 Ba 0.88101 0.61899 0.25000 1.00000
  Ba2 Ba 0.61899 0.25000 0.88101 1.00000
  Ba3 Ba 0.25000 0.88101 0.61899 1.00000
  Ba4 Ba 0.11899 0.38101 0.75000 1.00000
  Ba5 Ba 0.75000 0.11899 0.38101 1.00000
  Ba6 Ba 0.38101 0.75000 0.11899 1.00000
  Pr1 Pr 0.75000 0.75000 0.75000 1.00000
  Pr2 Pr 0.25000 0.25000 0.25000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.58903 0.78048 0.45624 1.00000
  O2 O 0.45624 0.58903 0.78048 1.00000
  O3 O 0.78048 0.45624 0.58903 1.00000
  O4 O 0.91097 0.04376 0.71952 1.00000
  O5 O 0.71952 0.91097 0.04376 1.00000
  O6 O 0.04376 0.71952 0.91097 1.00000
  O7 O 0.41097 0.21952 0.54376 1.00000
  O8 O 0.54376 0.41097 0.21952 1.00000
  O9 O 0.21952 0.54376 0.41097 1.00000
  O10 O 0.08903 0.95624 0.28048 1.00000
  O11 O 0.95624 0.28048 0.08903 1.00000
  O12 O 0.28048 0.08903 0.95624 1.00000
Get direct link