K(OsO2)4
Alexandria ALEXAlex-ID: agm059596090 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1_spg8
OsO2 K(OsO3)2 Os
2024-10-15 08:38:17.344768
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm059596090).
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 agm059596090
data_agm059596090
_cell_length_a 6.99125
_cell_length_b 6.99125
_cell_length_c 6.99125
_cell_angle_alpha 93.02440
_cell_angle_beta 93.02440
_cell_angle_gamma 153.44139
_cell_volume 148.70010
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.83934 0.32100 0.16034 1.00000
Os2 Os 0.16066 0.67900 0.83966 1.00000
Os3 Os 0.67900 0.83934 0.51833 1.00000
Os4 Os 0.32100 0.16066 0.48167 1.00000
O1 O 0.62871 0.31468 0.94339 1.00000
O2 O 0.37129 0.68532 0.05661 1.00000
O3 O 0.68532 0.62871 0.31403 1.00000
O4 O 0.31468 0.37129 0.68597 1.00000
O5 O 0.66398 0.04904 0.71301 1.00000
O6 O 0.33602 0.95096 0.28699 1.00000
O7 O 0.95096 0.66398 0.61494 1.00000
O8 O 0.04904 0.33602 0.38506 1.00000
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