MgHgS2
Alexandria ALEXAlex-ID: agm003100950 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1842_spg15
HgS MgS
2015-08-22 01:05:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003100950).
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 agm003100950
data_agm003100950
_cell_length_a 18.56495
_cell_length_b 7.85688
_cell_length_c 7.85688
_cell_angle_alpha 89.56311
_cell_angle_beta 120.24683
_cell_angle_gamma 59.75317
_cell_volume 801.06407
_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
Mg1 Mg 0.12986 0.07337 0.07172 1.00000
Mg2 Mg 0.37014 0.57172 0.57337 1.00000
Mg3 Mg 0.87014 0.92663 0.92828 1.00000
Mg4 Mg 0.62986 0.42828 0.42663 1.00000
Mg5 Mg 0.39926 0.01063 0.76289 1.00000
Mg6 Mg 0.10074 0.26289 0.51063 1.00000
Mg7 Mg 0.60074 0.98937 0.23711 1.00000
Mg8 Mg 0.89926 0.73711 0.48937 1.00000
S1 S 0.96936 0.85143 0.78461 1.00000
S2 S 0.53064 0.28461 0.35143 1.00000
S3 S 0.03064 0.14857 0.21539 1.00000
S4 S 0.46936 0.71539 0.64857 1.00000
S5 S 0.75190 0.21236 0.32826 1.00000
S6 S 0.74810 0.82826 0.71236 1.00000
S7 S 0.24810 0.78764 0.67174 1.00000
S8 S 0.25190 0.17174 0.28764 1.00000
S9 S 0.51781 0.80167 0.18240 1.00000
S10 S 0.98219 0.68240 0.30167 1.00000
S11 S 0.48219 0.19833 0.81760 1.00000
S12 S 0.01781 0.31760 0.69833 1.00000
S13 S 0.75000 0.30875 0.80875 1.00000
S14 S 0.25000 0.69125 0.19125 1.00000
S15 S 0.75000 0.74095 0.24095 1.00000
S16 S 0.25000 0.25905 0.75905 1.00000
Hg1 Hg 0.36399 0.56205 0.04089 1.00000
Hg2 Hg 0.13601 0.54089 0.06205 1.00000
Hg3 Hg 0.63601 0.43795 0.95911 1.00000
Hg4 Hg 0.86399 0.45911 0.93795 1.00000
Hg5 Hg 0.36861 0.02175 0.18571 1.00000
Hg6 Hg 0.13139 0.68571 0.52175 1.00000
Hg7 Hg 0.63139 0.97825 0.81429 1.00000
Hg8 Hg 0.86861 0.31429 0.47825 1.00000
