Y(NiO2)2
Alexandria ALEXAlex-ID: agm006041285 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1125_spg15
NiO YO2
2023-10-14 08:28:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006041285).
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 agm006041285
data_agm006041285
_cell_length_a 5.87580
_cell_length_b 5.87579
_cell_length_c 5.87174
_cell_angle_alpha 109.04421
_cell_angle_beta 109.04441
_cell_angle_gamma 110.35921
_cell_volume 155.96888
_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
Y1 Y 0.25000 0.74999 0.50000 1.00000
Y2 Y 0.99998 1.00000 1.00000 1.00000
Ni1 Ni 0.62494 0.87497 0.24989 1.00000
Ni2 Ni 0.62508 0.37501 0.75007 1.00000
Ni3 Ni 0.12503 0.37492 0.74996 1.00000
Ni4 Ni 0.62498 0.37507 0.25006 1.00000
O1 O 0.91429 0.59889 0.68434 1.00000
O2 O 0.33577 0.15112 0.81572 1.00000
O3 O 0.91454 0.22996 0.31566 1.00000
O4 O 0.40111 0.08585 0.31580 1.00000
O5 O 0.77004 0.08532 0.68420 1.00000
O6 O 0.33540 0.52005 0.18429 1.00000
O7 O 0.84888 0.66422 0.18427 1.00000
O8 O 0.47997 0.66463 0.81574 1.00000
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