K8BrO6
Alexandria ALEXAlex-ID: agm072945985 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_58_spg148
K5O6 K3BrO K2O
2024-10-07 00:18:01.804385
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072945985).
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 agm072945985
data_agm072945985
_cell_length_a 7.22747
_cell_length_b 7.22747
_cell_length_c 7.22747
_cell_angle_alpha 83.62595
_cell_angle_beta 83.62595
_cell_angle_gamma 83.62595
_cell_volume 371.01651
_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 0.27875 0.27875 0.27875 1.00000
K2 K 0.72125 0.72125 0.72125 1.00000
K3 K 0.74257 0.20092 0.32720 1.00000
K4 K 0.32720 0.74257 0.20092 1.00000
K5 K 0.20092 0.32720 0.74257 1.00000
K6 K 0.25743 0.79908 0.67280 1.00000
K7 K 0.67280 0.25743 0.79908 1.00000
K8 K 0.79908 0.67280 0.25743 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.06810 0.57643 0.48297 1.00000
O2 O 0.48297 0.06810 0.57643 1.00000
O3 O 0.57643 0.48297 0.06810 1.00000
O4 O 0.93190 0.42357 0.51703 1.00000
O5 O 0.51703 0.93190 0.42357 1.00000
O6 O 0.42357 0.51703 0.93190 1.00000
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