K3(NiO2)2
Alexandria ALEXAlex-ID: agm005665302 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_156_spg15
K3NiO3 NiO
2023-06-30 21:04:19.133112
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005665302).
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 agm005665302
data_agm005665302
_cell_length_a 5.62288
_cell_length_b 8.99313
_cell_length_c 8.99313
_cell_angle_alpha 56.23746
_cell_angle_beta 114.91135
_cell_angle_gamma 114.91135
_cell_volume 332.16065
_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
K1 K 0.86201 0.99203 0.29167 1.00000
K2 K 0.63799 0.70833 0.00797 1.00000
K3 K 0.13799 0.00797 0.70833 1.00000
K4 K 0.36201 0.29167 0.99203 1.00000
K5 K 0.25000 0.63471 0.36529 1.00000
K6 K 0.75000 0.36529 0.63471 1.00000
Ni1 Ni 0.52760 0.18147 0.40340 1.00000
Ni2 Ni 0.97240 0.59660 0.81853 1.00000
Ni3 Ni 0.47240 0.81853 0.59660 1.00000
Ni4 Ni 0.02760 0.40340 0.18147 1.00000
O1 O 0.36354 0.98501 0.33210 1.00000
O2 O 0.13646 0.66790 0.01499 1.00000
O3 O 0.63646 0.01499 0.66790 1.00000
O4 O 0.86354 0.33210 0.98501 1.00000
O5 O 0.26538 0.27710 0.39849 1.00000
O6 O 0.23462 0.60151 0.72290 1.00000
O7 O 0.73462 0.72290 0.60151 1.00000
O8 O 0.76538 0.39849 0.27710 1.00000
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