Cs3Hg2Sb
Alexandria ALEXAlex-ID: agm005677968 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2348_spg14
CsHg Cs4HgSb2 CsHg2
2023-08-24 20:29:42.465084
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677968).
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 agm005677968
data_agm005677968
_cell_length_a 9.71633
_cell_length_b 11.46772
_cell_length_c 14.60701
_cell_angle_alpha 90.00000
_cell_angle_beta 122.97159
_cell_angle_gamma 90.00001
_cell_volume 1365.43786
_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
Cs1 Cs 0.24622 0.92294 0.98240 1.00000
Cs2 Cs 0.25378 0.42294 0.51760 1.00000
Cs3 Cs 0.75378 0.07706 0.01760 1.00000
Cs4 Cs 0.74622 0.57706 0.48240 1.00000
Cs5 Cs 0.30750 0.55370 0.11624 1.00000
Cs6 Cs 0.19250 0.05370 0.38376 1.00000
Cs7 Cs 0.69250 0.44630 0.88376 1.00000
Cs8 Cs 0.80750 0.94630 0.61624 1.00000
Cs9 Cs 0.95736 0.68289 0.21035 1.00000
Cs10 Cs 0.54264 0.18289 0.28965 1.00000
Cs11 Cs 0.04264 0.31711 0.78965 1.00000
Cs12 Cs 0.45736 0.81711 0.71035 1.00000
Hg1 Hg 0.73100 0.90427 0.27251 1.00000
Hg2 Hg 0.76900 0.40427 0.22749 1.00000
Hg3 Hg 0.26900 0.09573 0.72749 1.00000
Hg4 Hg 0.23100 0.59573 0.77251 1.00000
Hg5 Hg 0.37133 0.72950 0.44115 1.00000
Hg6 Hg 0.12867 0.22950 0.05885 1.00000
Hg7 Hg 0.62867 0.27050 0.55885 1.00000
Hg8 Hg 0.87133 0.77050 0.94115 1.00000
Sb1 Sb 0.45444 0.84505 0.29590 1.00000
Sb2 Sb 0.04556 0.34505 0.20410 1.00000
Sb3 Sb 0.54556 0.15495 0.70410 1.00000
Sb4 Sb 0.95444 0.65495 0.79590 1.00000
