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HEAS Data Platform · Materials Science Database

Pa2NiO6

Alexandria ALEX

Alex-ID: agm017209306 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Pa2NiO6
Alex-ID
agm017209306
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
258.03
ų
Cell a
5.0352
Å
Cell b
5.0352
Å
Cell c
10.1776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2NiO6
Pa
4.00 · 22.2%
Ni
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-3.3403
eV/atom
Corrected total energy
-169.1864
eV
Raw total energy
-156.4309
eV

Electronic Structure

Indirect band gap
3.0046
eV
Direct band gap
3.1298
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0754
μB

Additional Information

Prototype ID

AB2C6_2516_spg14

Decomposition

Pa2NiO6

Computed at

2025-03-03 03:48:58

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: agm017209306).

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 agm017209306
data_agm017209306
_cell_length_a     5.03518
_cell_length_b     5.03518
_cell_length_c     10.17759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.03245
_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
  Pa1 Pa 0.50000 0.50000 0.33069 1.00000
  Pa2 Pa 0.50000 0.50000 0.66931 1.00000
  Pa3 Pa 0.00000 0.00000 0.16931 1.00000
  Pa4 Pa 0.00000 0.00000 0.83069 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.69158 0.69158 0.16287 1.00000
  O2 O 0.69158 0.69158 0.83713 1.00000
  O3 O 0.68901 0.68901 0.50000 1.00000
  O4 O 0.81099 0.18901 0.00000 1.00000
  O5 O 0.80842 0.19158 0.33713 1.00000
  O6 O 0.80842 0.19158 0.66287 1.00000
  O7 O 0.19158 0.80842 0.33713 1.00000
  O8 O 0.19158 0.80842 0.66287 1.00000
  O9 O 0.18901 0.81099 0.00000 1.00000
  O10 O 0.31099 0.31099 0.50000 1.00000
  O11 O 0.30842 0.30842 0.16287 1.00000
  O12 O 0.30842 0.30842 0.83713 1.00000
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