Na12(NiO2)7
Alexandria ALEXAlex-ID: agm007993731 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A7B12C14_0_spg8
Na5NiO4 NiO Ni
2024-10-01 01:28:43.423549
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007993731).
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 agm007993731
data_agm007993731
_cell_length_a 10.63125
_cell_length_b 10.63125
_cell_length_c 5.64542
_cell_angle_alpha 81.55072
_cell_angle_beta 81.55072
_cell_angle_gamma 133.39147
_cell_volume 430.50144
_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
Na1 Na 0.15835 0.61525 0.38896 1.00000
Na2 Na 0.61525 0.15835 0.38896 1.00000
Na3 Na 0.76637 0.46318 0.61542 1.00000
Na4 Na 0.46318 0.76637 0.61542 1.00000
Na5 Na 0.62028 0.62028 0.62692 1.00000
Na6 Na 0.31330 0.46062 0.37664 1.00000
Na7 Na 0.46062 0.31330 0.37664 1.00000
Na8 Na 0.23014 0.89112 0.65117 1.00000
Na9 Na 0.89112 0.23014 0.65117 1.00000
Na10 Na 0.02269 0.86061 0.32660 1.00000
Na11 Na 0.86061 0.02269 0.32660 1.00000
Na12 Na 0.05971 0.05971 0.67448 1.00000
Ni1 Ni 0.45990 0.03213 0.99684 1.00000
Ni2 Ni 0.03213 0.45990 0.99684 1.00000
Ni3 Ni 0.33282 0.19045 0.97474 1.00000
Ni4 Ni 0.19045 0.33282 0.97474 1.00000
Ni5 Ni 0.88277 0.59612 0.02077 1.00000
Ni6 Ni 0.59612 0.88277 0.02077 1.00000
Ni7 Ni 0.74390 0.74390 0.02948 1.00000
O1 O 0.57568 0.00294 0.76857 1.00000
O2 O 0.00294 0.57568 0.76857 1.00000
O3 O 0.46049 0.90340 0.24741 1.00000
O4 O 0.90340 0.46049 0.24741 1.00000
O5 O 0.45981 0.16225 0.74462 1.00000
O6 O 0.16225 0.45981 0.74462 1.00000
O7 O 0.31898 0.31898 0.72789 1.00000
O8 O 0.88594 0.74209 0.77571 1.00000
O9 O 0.74209 0.88594 0.77571 1.00000
O10 O 0.34758 0.06428 0.22838 1.00000
O11 O 0.06428 0.34758 0.22838 1.00000
O12 O 0.19030 0.19030 0.22448 1.00000
O13 O 0.75700 0.60945 0.27249 1.00000
O14 O 0.60945 0.75700 0.27249 1.00000
