K2ZrS3
Alexandria ALEXAlex-ID: agm002237136 · 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
AB2C3_5_spg15
K2ZrS3
2018-07-24 10:34:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002237136).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002237136
data_agm002237136
_cell_length_a 6.98906
_cell_length_b 7.00044
_cell_length_c 7.73323
_cell_angle_alpha 81.06252
_cell_angle_beta 71.86724
_cell_angle_gamma 60.05373
_cell_volume 311.56489
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.15362 0.69277 0.50000 1.00000
K4 K 0.84638 0.30723 0.50000 1.00000
S1 S 0.93146 0.61520 0.20089 1.00000
S2 S 0.68418 1.00000 0.80229 1.00000
S3 S 0.06854 0.38480 0.79911 1.00000
S4 S 0.45334 0.61520 0.79911 1.00000
S5 S 0.54666 0.38480 0.20089 1.00000
S6 S 0.31582 0.00000 0.19771 1.00000
Zr1 Zr 0.66831 0.66339 0.00000 1.00000
Zr2 Zr 0.33169 0.33661 1.00000 1.00000
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