CsK2Mo2O7
Alexandria ALEXAlex-ID: agm004589710 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_228_spg155
K2MoO4 Cs3K(MoO4)2 MoO2
2022-06-26 03:12:58.006282
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589710).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004589710
data_agm004589710
_cell_length_a 6.85314
_cell_length_b 6.85314
_cell_length_c 9.31872
_cell_angle_alpha 68.42565
_cell_angle_beta 68.42565
_cell_angle_gamma 60.00000
_cell_volume 343.16206
_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 0.50000 0.50000 0.50000 1.00000
K1 K 0.78062 0.78062 0.65815 1.00000
K2 K 0.21938 0.21938 0.34185 1.00000
Mo1 Mo 0.92443 0.92443 0.22672 1.00000
Mo2 Mo 0.07557 0.07557 0.77328 1.00000
O1 O 0.14287 0.90300 0.30315 1.00000
O2 O 0.65098 0.14287 0.30315 1.00000
O3 O 0.90300 0.65098 0.30315 1.00000
O4 O 0.34902 0.09700 0.69685 1.00000
O5 O 0.85713 0.34902 0.69685 1.00000
O6 O 0.00000 0.00000 0.00000 1.00000
O7 O 0.09700 0.85713 0.69685 1.00000
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