KV2NiO6
Alexandria ALEXAlex-ID: agm004976007 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_425_spg15
V2Ni3O8 K2V3O8 Ni
2022-07-30 16:58:00.912541
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976007).
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 agm004976007
data_agm004976007
_cell_length_a 6.07032
_cell_length_b 7.72958
_cell_length_c 7.72958
_cell_angle_alpha 88.79749
_cell_angle_beta 73.87911
_cell_angle_gamma 73.87911
_cell_volume 334.09829
_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 0.25000 0.89308 0.10692 1.00000
K2 K 0.75000 0.10692 0.89308 1.00000
V1 V 0.32608 0.77576 0.60881 1.00000
V2 V 0.17392 0.39119 0.22424 1.00000
V3 V 0.67392 0.22424 0.39119 1.00000
V4 V 0.82608 0.60881 0.77576 1.00000
Ni1 Ni 0.25000 0.21885 0.78115 1.00000
Ni2 Ni 0.75000 0.78115 0.21885 1.00000
O1 O 0.21661 0.97068 0.74215 1.00000
O2 O 0.28339 0.25785 0.02932 1.00000
O3 O 0.78339 0.02932 0.25785 1.00000
O4 O 0.71661 0.74215 0.97068 1.00000
O5 O 0.42819 0.82003 0.39048 1.00000
O6 O 0.07181 0.60952 0.17997 1.00000
O7 O 0.57181 0.17997 0.60952 1.00000
O8 O 0.92819 0.39048 0.82003 1.00000
O9 O 0.07669 0.67876 0.63600 1.00000
O10 O 0.42331 0.36400 0.32124 1.00000
O11 O 0.92331 0.32124 0.36400 1.00000
O12 O 0.57669 0.63600 0.67876 1.00000
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