Cs6KO2
Alexandria ALEXAlex-ID: agm005658617 · 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
AB2C6_1220_spg12
Cs7O Cs3O K9O2
2023-07-09 02:28:17.106472
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658617).
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 agm005658617
data_agm005658617
_cell_length_a 4.59199
_cell_length_b 8.91415
_cell_length_c 16.98622
_cell_angle_alpha 101.98901
_cell_angle_beta 89.99992
_cell_angle_gamma 104.92580
_cell_volume 656.13966
_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
Cs1 Cs 0.32198 0.64395 0.87952 1.00000
Cs2 Cs 0.67802 0.35605 0.12048 1.00000
Cs3 Cs 0.99316 0.98632 0.20021 1.00000
Cs4 Cs 0.77085 0.54171 0.65187 1.00000
Cs5 Cs 0.00684 0.01368 0.79979 1.00000
Cs6 Cs 0.22915 0.45829 0.34813 1.00000
K1 K 0.00000 0.00000 0.50000 1.00000
O1 O 0.85698 0.71395 0.79754 1.00000
O2 O 0.14302 0.28605 0.20246 1.00000
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