K2Ti3NiO8
Alexandria ALEXAlex-ID: agm040333041 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_190_spg160
K2Ti2O5 Ti(NiO2)2 K2Ti6O13
2024-12-09 07:23:42.609734
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040333041).
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
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# CIF generated by HEAS from Alexandria entry agm040333041
data_agm040333041
_cell_length_a 7.37655
_cell_length_b 7.37655
_cell_length_c 7.37655
_cell_angle_alpha 48.06464
_cell_angle_beta 48.06464
_cell_angle_gamma 48.06464
_cell_volume 203.51967
_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 0.85940 0.85940 0.85940 1.00000
K2 K 0.51008 0.51008 0.51008 1.00000
Ti1 Ti 0.50928 0.50928 0.01279 1.00000
Ti2 Ti 0.01279 0.50928 0.50928 1.00000
Ti3 Ti 0.50928 0.01279 0.50928 1.00000
Ni1 Ni 0.01725 0.01725 0.01725 1.00000
O1 O 0.72952 0.72952 0.72952 1.00000
O2 O 0.29036 0.29036 0.29036 1.00000
O3 O 0.78479 0.30686 0.78479 1.00000
O4 O 0.30686 0.78479 0.78479 1.00000
O5 O 0.78479 0.78479 0.30686 1.00000
O6 O 0.24185 0.24185 0.70836 1.00000
O7 O 0.70836 0.24185 0.24185 1.00000
O8 O 0.24185 0.70836 0.24185 1.00000
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