Cs3(K2Bi)2
Alexandria ALEXAlex-ID: agm005641075 · 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
A2B3C4_1081_spg12
Cs2KBi K3Bi Cs
2023-06-27 06:41:17.307912
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641075).
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 agm005641075
data_agm005641075
_cell_length_a 6.43913
_cell_length_b 8.24865
_cell_length_c 11.01588
_cell_angle_alpha 107.51753
_cell_angle_beta 89.98823
_cell_angle_gamma 112.97060
_cell_volume 509.11974
_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 0.47148 0.94302 0.68489 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Cs3 Cs 0.52852 0.05698 0.31511 1.00000
K1 K 0.72667 0.45332 0.08017 1.00000
K2 K 0.18346 0.36689 0.55161 1.00000
K3 K 0.81654 0.63311 0.44839 1.00000
K4 K 0.27333 0.54668 0.91983 1.00000
Bi1 Bi 0.25767 0.51537 0.26502 1.00000
Bi2 Bi 0.74233 0.48463 0.73498 1.00000
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