K9I3O2
Alexandria ALEXAlex-ID: agm005609276 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_5_spg164
K9O2 K4I2O K
2023-06-14 08:59:17.384024
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609276).
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 agm005609276
data_agm005609276
_cell_length_a 7.89233
_cell_length_b 7.89233
_cell_length_c 9.91732
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 534.97772
_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 0.17736 0.82264 0.68993 1.00000
K2 K 0.17736 0.35473 0.68993 1.00000
K3 K 0.50000 0.50000 0.00000 1.00000
K4 K 0.82264 0.64527 0.31007 1.00000
K5 K 0.35473 0.17736 0.31007 1.00000
K6 K 0.64527 0.82264 0.68993 1.00000
K7 K 0.82264 0.17736 0.31007 1.00000
K8 K 0.00000 0.50000 0.00000 1.00000
K9 K 0.50000 0.00000 0.00000 1.00000
I1 I 0.66667 0.33333 0.69628 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33333 0.66667 0.30372 1.00000
O1 O 0.66667 0.33333 0.16109 1.00000
O2 O 0.33333 0.66667 0.83891 1.00000
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