KCaHg14
Alexandria ALEXAlex-ID: agm005758796 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_72_spg74
K2Hg7 CaHg3 Hg
2023-07-19 01:03:07.371995
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758796).
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 agm005758796
data_agm005758796
_cell_length_a 8.69063
_cell_length_b 12.35862
_cell_length_c 12.35862
_cell_angle_alpha 111.28141
_cell_angle_beta 69.41468
_cell_angle_gamma 69.41468
_cell_volume 967.50617
_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 0.25000 0.32137 0.17863 1.00000
K2 K 0.75000 0.67863 0.82137 1.00000
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.61520 0.43056 0.33904 1.00000
Hg2 Hg 0.38480 0.56944 0.66096 1.00000
Hg3 Hg 0.11520 0.83904 0.93056 1.00000
Hg4 Hg 0.88480 0.16096 0.06944 1.00000
Hg5 Hg 0.07542 0.24170 0.60745 1.00000
Hg6 Hg 0.92458 0.75830 0.39255 1.00000
Hg7 Hg 0.57542 0.10745 0.74170 1.00000
Hg8 Hg 0.42458 0.89255 0.25830 1.00000
Hg9 Hg 0.10871 0.04489 0.73769 1.00000
Hg10 Hg 0.89129 0.95511 0.26231 1.00000
Hg11 Hg 0.60871 0.23769 0.54489 1.00000
Hg12 Hg 0.39129 0.76231 0.45511 1.00000
Hg13 Hg 0.83375 0.56523 0.21374 1.00000
Hg14 Hg 0.61272 0.43477 0.78626 1.00000
Hg15 Hg 0.33375 0.71374 0.06523 1.00000
Hg16 Hg 0.11272 0.28626 0.93477 1.00000
Hg17 Hg 0.16625 0.43477 0.78626 1.00000
Hg18 Hg 0.38728 0.56523 0.21374 1.00000
Hg19 Hg 0.66625 0.28626 0.93477 1.00000
Hg20 Hg 0.88728 0.71374 0.06523 1.00000
Hg21 Hg 0.39621 0.95405 0.84005 1.00000
Hg22 Hg 0.19031 0.04595 0.15995 1.00000
Hg23 Hg 0.89621 0.34005 0.45405 1.00000
Hg24 Hg 0.69031 0.65995 0.54595 1.00000
Hg25 Hg 0.60379 0.04595 0.15995 1.00000
Hg26 Hg 0.80969 0.95405 0.84005 1.00000
Hg27 Hg 0.10379 0.65995 0.54595 1.00000
Hg28 Hg 0.30969 0.34005 0.45405 1.00000
