KSIO6
Alexandria ALEXAlex-ID: agm067977751 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_83_spg5
K2S2O7 I2O5
2024-12-23 04:35:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067977751).
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 agm067977751
data_agm067977751
_cell_length_a 5.06045
_cell_length_b 5.38351
_cell_length_c 6.33815
_cell_angle_alpha 112.30281
_cell_angle_beta 93.64059
_cell_angle_gamma 90.14185
_cell_volume 159.36448
_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 0.17261 0.24322 0.14630 1.00000
S1 S 0.64975 0.66637 0.03338 1.00000
I1 I 0.74962 0.06291 0.56806 1.00000
O1 O 0.65692 0.36072 0.92851 1.00000
O2 O 0.09712 0.10512 0.64969 1.00000
O3 O 0.76056 0.78931 0.88907 1.00000
O4 O 0.38433 0.74739 0.10460 1.00000
O5 O 0.68846 0.29048 0.42604 1.00000
O6 O 0.84063 0.73449 0.25434 1.00000
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