K2ZrSiS5
Alexandria ALEXAlex-ID: agm005151789 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
K(ZrS2)4 K2Si2S5 K2SiS3 ZrS3
2023-01-19 13:52:41.595710
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151789).
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 agm005151789
data_agm005151789
_cell_length_a 3.71611
_cell_length_b 9.68810
_cell_length_c 13.70121
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.05711
_cell_volume 484.11481
_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 0.87735 0.75470 0.82643 1.00000
K2 K 0.12635 0.25271 0.68035 1.00000
K3 K 0.12265 0.24530 0.32643 1.00000
K4 K 0.87365 0.74729 0.18035 1.00000
Zr1 Zr 0.78956 0.57912 0.53587 1.00000
Zr2 Zr 0.21044 0.42088 0.03587 1.00000
Si1 Si 0.57007 0.14015 0.91776 1.00000
Si2 Si 0.42993 0.85985 0.41776 1.00000
S1 S 0.33115 0.66229 0.00292 1.00000
S2 S 0.68228 0.36456 0.89608 1.00000
S3 S 0.51288 0.02577 0.79237 1.00000
S4 S 0.30355 0.60710 0.65789 1.00000
S5 S 0.94443 0.88886 0.51430 1.00000
S6 S 0.66885 0.33771 0.50292 1.00000
S7 S 0.31772 0.63544 0.39608 1.00000
S8 S 0.48712 0.97423 0.29237 1.00000
S9 S 0.69645 0.39290 0.15789 1.00000
S10 S 0.05557 0.11114 0.01430 1.00000
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