KInS
Alexandria ALEXAlex-ID: agm005667149 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_586_spg12
K3InS3 In
2023-06-18 12:17:36.251837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667149).
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 agm005667149
data_agm005667149
_cell_length_a 4.01020
_cell_length_b 6.16230
_cell_length_c 7.75851
_cell_angle_alpha 90.00029
_cell_angle_beta 104.97747
_cell_angle_gamma 90.00000
_cell_volume 185.21512
_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 0.18318 0.25024 0.36637 1.00000
K2 K 0.81682 0.74976 0.63363 1.00000
In1 In 0.46413 0.24991 0.92825 1.00000
In2 In 0.53587 0.75009 0.07175 1.00000
S1 S 0.85014 0.24977 0.70029 1.00000
S2 S 0.14986 0.75023 0.29971 1.00000
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