Ba3Y2Ni3O10
Alexandria ALEXAlex-ID: agm010306487 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3D10_32_spg12
Ba3Y2Ni3O10
2025-01-15 05:35:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010306487).
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 agm010306487
data_agm010306487
_cell_length_a 6.99712
_cell_length_b 6.99712
_cell_length_c 7.18991
_cell_angle_alpha 75.10544
_cell_angle_beta 104.89456
_cell_angle_gamma 130.38757
_cell_volume 257.14859
_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
Ba1 Ba 0.35043 0.64957 0.96882 1.00000
Ba2 Ba 0.64957 0.35043 0.03118 1.00000
Ba3 Ba 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.81217 0.18783 0.62728 1.00000
Y2 Y 0.18783 0.81217 0.37272 1.00000
Ni1 Ni 0.90287 0.09713 0.26765 1.00000
Ni2 Ni 0.09713 0.90287 0.73235 1.00000
Ni3 Ni 0.00000 0.00000 0.00000 1.00000
O1 O 0.19579 0.24098 0.79378 1.00000
O2 O 0.80421 0.75902 0.20622 1.00000
O3 O 0.24098 0.19579 0.20622 1.00000
O4 O 0.75902 0.80421 0.79378 1.00000
O5 O 0.84767 0.15233 0.97542 1.00000
O6 O 0.15233 0.84767 0.02458 1.00000
O7 O 0.95112 0.58220 0.63531 1.00000
O8 O 0.04888 0.41780 0.36469 1.00000
O9 O 0.58220 0.95112 0.36469 1.00000
O10 O 0.41780 0.04888 0.63531 1.00000
Get direct link