Mg3H2(SO5)2
Alexandria ALEXAlex-ID: agm005266410 · 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
A2B2C3D10_35_spg12
Mg3H2(SO5)2
2023-05-07 11:09:09.404107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266410).
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 agm005266410
data_agm005266410
_cell_length_a 7.49159
_cell_length_b 7.49159
_cell_length_c 5.20995
_cell_angle_alpha 69.78501
_cell_angle_beta 69.78501
_cell_angle_gamma 43.38245
_cell_volume 186.43753
_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 0.50000 0.50000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Mg3 Mg 0.50000 0.00000 0.50000 1.00000
H1 H 0.60003 0.60003 0.49161 1.00000
H2 H 0.39997 0.39997 0.50839 1.00000
S1 S 0.87696 0.87696 0.87768 1.00000
S2 S 0.12304 0.12304 0.12232 1.00000
O1 O 0.63140 0.63140 0.63116 1.00000
O2 O 0.36860 0.36860 0.36884 1.00000
O3 O 0.80350 0.80350 0.17587 1.00000
O4 O 0.83887 0.28444 0.17832 1.00000
O5 O 0.28444 0.83887 0.17832 1.00000
O6 O 0.81273 0.81273 0.70067 1.00000
O7 O 0.19650 0.19650 0.82413 1.00000
O8 O 0.16113 0.71556 0.82168 1.00000
O9 O 0.71556 0.16113 0.82168 1.00000
O10 O 0.18727 0.18727 0.29933 1.00000
获取直接链接