MgZr2H10(S3O14)2
Alexandria ALEXAlex-ID: agm005256038 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D10E28_2_spg1
MgH6(SO4)4 H10SO8 Zr(SO4)2 MgH2SO5
2023-05-26 14:56:40.989267
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256038).
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 agm005256038
data_agm005256038
_cell_length_a 5.30775
_cell_length_b 9.09889
_cell_length_c 12.66200
_cell_angle_alpha 93.84301
_cell_angle_beta 89.88280
_cell_angle_gamma 94.42932
_cell_volume 608.30694
_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 0.21565 0.11449 0.42926 1.00000
Zr1 Zr 0.77374 0.87808 0.82394 1.00000
Zr2 Zr 0.24424 0.11542 0.16426 1.00000
H1 H 0.46291 0.64884 0.55422 1.00000
H2 H 0.51974 0.34628 0.45404 1.00000
H3 H 0.30132 0.80239 0.53107 1.00000
H4 H 0.65991 0.19671 0.47407 1.00000
H5 H 0.47489 0.73743 0.43682 1.00000
H6 H 0.46583 0.23844 0.61446 1.00000
H7 H 0.11497 0.39030 0.83073 1.00000
H8 H 0.86886 0.62060 0.17191 1.00000
H9 H 0.29591 0.43251 0.92372 1.00000
H10 H 0.67973 0.56788 0.08389 1.00000
S1 S 0.76382 0.60252 0.70122 1.00000
S2 S 0.28668 0.40367 0.28472 1.00000
S3 S 0.29400 0.03951 0.67576 1.00000
S4 S 0.72062 0.96871 0.32937 1.00000
S5 S 0.26520 0.79726 0.99582 1.00000
S6 S 0.75407 0.19758 0.99766 1.00000
O1 O 0.90915 0.75248 0.68323 1.00000
O2 O 0.14122 0.25148 0.31451 1.00000
O3 O 0.58216 0.56147 0.61315 1.00000
O4 O 0.47761 0.44842 0.36651 1.00000
O5 O 0.92666 0.48656 0.71527 1.00000
O6 O 0.10900 0.50995 0.26763 1.00000
O7 O 0.62126 0.65081 0.80154 1.00000
O8 O 0.40836 0.34119 0.18398 1.00000
O9 O 0.25431 0.99579 0.56051 1.00000
O10 O 0.83529 0.05695 0.42631 1.00000
O11 O 0.05933 0.03147 0.73529 1.00000
O12 O 0.89195 0.99334 0.23940 1.00000
O13 O 0.40102 0.20099 0.68587 1.00000
O14 O 0.66968 0.81530 0.35005 1.00000
O15 O 0.48094 0.94585 0.71709 1.00000
O16 O 0.46725 0.03736 0.30906 1.00000
O17 O 0.05791 0.83583 0.92034 1.00000
O18 O 0.99204 0.17581 0.06190 1.00000
O19 O 0.77257 0.10574 0.89720 1.00000
O20 O 0.23088 0.89102 0.09583 1.00000
O21 O 0.25129 0.64328 0.01052 1.00000
O22 O 0.72487 0.34950 0.98626 1.00000
O23 O 0.50400 0.85574 0.94495 1.00000
O24 O 0.54767 0.12231 0.06226 1.00000
O25 O 0.23265 0.34819 0.87723 1.00000
O26 O 0.73013 0.65358 0.13148 1.00000
O27 O 0.36009 0.71000 0.49708 1.00000
O28 O 0.51113 0.25242 0.49570 1.00000
