Ca2Ni9O13
Alexandria ALEXAlex-ID: agm005237391 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B9C13_0_spg12
CaO8 NiO CaO
2023-05-10 00:23:27.480392
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237391).
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 agm005237391
data_agm005237391
_cell_length_a 5.16295
_cell_length_b 5.16295
_cell_length_c 16.57258
_cell_angle_alpha 81.73221
_cell_angle_beta 81.73221
_cell_angle_gamma 33.87915
_cell_volume 243.45780
_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
Ca1 Ca 0.78373 0.78373 0.22965 1.00000
Ca2 Ca 0.21627 0.21627 0.77035 1.00000
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ni2 Ni 0.35267 0.35267 0.03822 1.00000
Ni3 Ni 0.64733 0.64733 0.96178 1.00000
Ni4 Ni 0.24566 0.24566 0.42175 1.00000
Ni5 Ni 0.75434 0.75434 0.57825 1.00000
Ni6 Ni 0.05912 0.05912 0.12021 1.00000
Ni7 Ni 0.94088 0.94088 0.87979 1.00000
Ni8 Ni 0.99734 0.99734 0.33998 1.00000
Ni9 Ni 0.00266 0.00266 0.66002 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
O2 O 0.10825 0.10825 0.22921 1.00000
O3 O 0.89175 0.89175 0.77079 1.00000
O4 O 0.70633 0.70633 0.07085 1.00000
O5 O 0.29367 0.29367 0.92915 1.00000
O6 O 0.42072 0.42072 0.13993 1.00000
O7 O 0.57928 0.57928 0.86007 1.00000
O8 O 0.37001 0.37001 0.31856 1.00000
O9 O 0.62999 0.62999 0.68144 1.00000
O10 O 0.61051 0.61051 0.39223 1.00000
O11 O 0.38949 0.38949 0.60777 1.00000
O12 O 0.87605 0.87605 0.46478 1.00000
O13 O 0.12395 0.12395 0.53522 1.00000
