K2HgS2
Alexandria ALEXAlex-ID: agm019192557 · 空间群: P4_2/mcm (#132)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_203_spg7
K2HgS2
2024-12-23 20:10:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019192557).
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 agm019192557
data_agm019192557
_cell_length_a 6.92574
_cell_length_b 6.94899
_cell_length_c 8.36490
_cell_angle_alpha 89.87134
_cell_angle_beta 89.99276
_cell_angle_gamma 89.91555
_cell_volume 402.57496
_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 0.50055 0.00007 0.75014 1.00000
K2 K 0.49945 0.99993 0.24986 1.00000
K3 K 0.99845 0.49989 0.24988 1.00000
K4 K 0.00155 0.50011 0.75012 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
S1 S 0.76160 0.23845 0.99963 1.00000
S2 S 0.23802 0.23803 0.49982 1.00000
S3 S 0.76198 0.76197 0.50018 1.00000
S4 S 0.23840 0.76155 0.00037 1.00000
