Pa(NiO3)2
Alexandria ALEXAlex-ID: agm005654894 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_992_spg12
NiO8 Pa2NiO6 NiO
2023-07-09 01:53:30.723905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654894).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005654894
data_agm005654894
_cell_length_a 3.84533
_cell_length_b 5.20287
_cell_length_c 6.15893
_cell_angle_alpha 71.16467
_cell_angle_beta 71.80963
_cell_angle_gamma 68.31277
_cell_volume 105.72868
_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 0.00000 0.50000 0.50000 1.00000
Ni1 Ni 0.17038 0.74091 0.91833 1.00000
Ni2 Ni 0.82962 0.25909 0.08167 1.00000
O1 O 0.72403 0.64622 0.90572 1.00000
O2 O 0.27597 0.35378 0.09428 1.00000
O3 O 0.96651 0.86000 0.20699 1.00000
O4 O 0.35253 0.68061 0.61433 1.00000
O5 O 0.03349 0.14000 0.79301 1.00000
O6 O 0.64747 0.31939 0.38567 1.00000
Get direct link