CaYCuNiO6
Alexandria ALEXAlex-ID: agm011670532 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_0_spg216
YO2 Ca2Cu2O5 CaO8 Ca(CuO2)2 NiO
2024-06-24 11:36:57.276266
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011670532).
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 agm011670532
data_agm011670532
_cell_length_a 5.30314
_cell_length_b 5.32327
_cell_length_c 5.27364
_cell_angle_alpha 61.87813
_cell_angle_beta 62.06287
_cell_angle_gamma 62.00690
_cell_volume 109.93896
_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 0.74690 0.25924 0.74543 1.00000
Y1 Y 0.23841 0.73385 0.26509 1.00000
Cu1 Cu 0.99994 0.49977 0.00010 1.00000
Ni1 Ni 0.49720 0.99987 0.50312 1.00000
O1 O 0.67372 0.33581 0.26360 1.00000
O2 O 0.78192 0.82953 0.15990 1.00000
O3 O 0.31493 0.67760 0.70765 1.00000
O4 O 0.24469 0.15458 0.85685 1.00000
O5 O 0.17779 0.29405 0.31670 1.00000
O6 O 0.82462 0.71571 0.68156 1.00000
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