MgS2O9
Alexandria ALEXAlex-ID: agm005287762 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_390_spg62
MgS2O7 MgSO4 SO12
2024-10-09 14:07:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287762).
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 agm005287762
data_agm005287762
_cell_length_a 6.19683
_cell_length_b 8.60276
_cell_length_c 12.83842
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 684.41438
_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 0.00000 0.50000 1.00000
Mg3 Mg 0.50000 0.50000 0.50000 1.00000
Mg4 Mg 0.00000 0.00000 0.00000 1.00000
S1 S 0.56405 0.63909 0.25000 1.00000
S2 S 0.93595 0.13909 0.25000 1.00000
S3 S 0.43595 0.36091 0.75000 1.00000
S4 S 0.06405 0.86091 0.75000 1.00000
S5 S 0.96806 0.58906 0.25000 1.00000
S6 S 0.53194 0.08906 0.25000 1.00000
S7 S 0.03194 0.41094 0.75000 1.00000
S8 S 0.46806 0.91094 0.75000 1.00000
O1 O 0.97489 0.50225 0.15307 1.00000
O2 O 0.52511 0.00225 0.34693 1.00000
O3 O 0.02511 0.49775 0.65307 1.00000
O4 O 0.47489 0.99775 0.84693 1.00000
O5 O 0.02511 0.49775 0.84693 1.00000
O6 O 0.47489 0.99775 0.65307 1.00000
O7 O 0.97489 0.50225 0.34693 1.00000
O8 O 0.52511 0.00225 0.15307 1.00000
O9 O 0.05641 0.74522 0.25000 1.00000
O10 O 0.44359 0.24522 0.25000 1.00000
O11 O 0.94359 0.25478 0.75000 1.00000
O12 O 0.55641 0.75478 0.75000 1.00000
O13 O 0.24859 0.31739 0.02691 1.00000
O14 O 0.25141 0.81739 0.47309 1.00000
O15 O 0.75141 0.68261 0.52691 1.00000
O16 O 0.74859 0.18261 0.97309 1.00000
O17 O 0.75141 0.68261 0.97309 1.00000
O18 O 0.74859 0.18261 0.52691 1.00000
O19 O 0.24859 0.31739 0.47309 1.00000
O20 O 0.25141 0.81739 0.02691 1.00000
O21 O 0.49369 0.55634 0.15371 1.00000
O22 O 0.00631 0.05634 0.34629 1.00000
O23 O 0.50631 0.44366 0.65371 1.00000
O24 O 0.99369 0.94366 0.84629 1.00000
O25 O 0.50631 0.44366 0.84629 1.00000
O26 O 0.99369 0.94366 0.65371 1.00000
O27 O 0.49369 0.55634 0.34629 1.00000
O28 O 0.00631 0.05634 0.15371 1.00000
O29 O 0.74223 0.30967 0.02456 1.00000
O30 O 0.75777 0.80967 0.47544 1.00000
O31 O 0.25777 0.69033 0.52456 1.00000
O32 O 0.24223 0.19033 0.97544 1.00000
O33 O 0.25777 0.69033 0.97544 1.00000
O34 O 0.24223 0.19033 0.52456 1.00000
O35 O 0.74223 0.30967 0.47544 1.00000
O36 O 0.75777 0.80967 0.02456 1.00000
