Li3NiRuRhO6
Alexandria ALEXAlex-ID: agm010952028 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E6_10_spg5
Li4RuRhO6 RuRhO4 NiO Ni
2024-05-10 02:25:47.482577
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010952028).
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 agm010952028
data_agm010952028
_cell_length_a 5.17486
_cell_length_b 5.17486
_cell_length_c 5.17970
_cell_angle_alpha 79.94594
_cell_angle_beta 79.94594
_cell_angle_gamma 118.69933
_cell_volume 114.31187
_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
Li1 Li 0.16607 0.83393 0.50000 1.00000
Li2 Li 0.49830 0.50170 0.50000 1.00000
Li3 Li 0.83566 0.16434 0.50000 1.00000
Ni1 Ni 0.33352 0.66648 0.00000 1.00000
Ru1 Ru 0.67013 0.32987 0.00000 1.00000
Rh1 Rh 0.99679 0.00321 0.00000 1.00000
O1 O 0.75043 0.73988 0.76977 1.00000
O2 O 0.07809 0.41733 0.75847 1.00000
O3 O 0.41290 0.08468 0.76983 1.00000
O4 O 0.58267 0.92191 0.24153 1.00000
O5 O 0.91532 0.58710 0.23017 1.00000
O6 O 0.26012 0.24957 0.23023 1.00000
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