ZrCu3(NiO3)2
Alexandria ALEXAlex-ID: agm011619704 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_207_spg12
CuO ZrO2 Ni NiO
2024-10-01 14:03:41.850449
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011619704).
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}
}
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# CIF generated by HEAS from Alexandria entry agm011619704
data_agm011619704
_cell_length_a 5.39783
_cell_length_b 5.39783
_cell_length_c 6.07283
_cell_angle_alpha 81.43476
_cell_angle_beta 81.43476
_cell_angle_gamma 119.93035
_cell_volume 146.39763
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.17490 0.82510 0.00000 1.00000
Cu2 Cu 0.82510 0.17490 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
Ni1 Ni 0.33323 0.66677 0.50000 1.00000
Ni2 Ni 0.66677 0.33323 0.50000 1.00000
O1 O 0.06335 0.72377 0.31367 1.00000
O2 O 0.59916 0.59916 0.68620 1.00000
O3 O 0.93665 0.27623 0.68633 1.00000
O4 O 0.72377 0.06335 0.31367 1.00000
O5 O 0.40084 0.40084 0.31380 1.00000
O6 O 0.27623 0.93665 0.68633 1.00000
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