NaZnH8(SO6)2
Alexandria ALEXAlex-ID: agm006325784 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8E12_6_spg7
H18SO12 Na3H(SO4)2 ZnH2SO5 H2O SO12
2025-02-26 22:04:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006325784).
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 agm006325784
data_agm006325784
_cell_length_a 6.11530
_cell_length_b 9.38030
_cell_length_c 10.10510
_cell_angle_alpha 90.00000
_cell_angle_beta 105.23401
_cell_angle_gamma 90.00000
_cell_volume 559.29382
_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
Na1 Na 0.84851 0.26643 0.65565 1.00000
Na2 Na 0.84851 0.73357 0.15565 1.00000
Zn1 Zn 0.00837 0.25707 0.00435 1.00000
Zn2 Zn 0.00837 0.74293 0.50435 1.00000
H1 H 0.94940 0.51776 0.91926 1.00000
H2 H 0.27525 0.12833 0.87073 1.00000
H3 H 0.27827 0.29469 0.83463 1.00000
H4 H 0.70359 0.44737 0.85490 1.00000
H5 H 0.30221 0.92742 0.64804 1.00000
H6 H 0.73524 0.77107 0.67292 1.00000
H7 H 0.70136 0.61432 0.60842 1.00000
H8 H 0.07259 0.00770 0.56292 1.00000
H9 H 0.94940 0.48224 0.41926 1.00000
H10 H 0.27525 0.87167 0.37073 1.00000
H11 H 0.27827 0.70531 0.33463 1.00000
H12 H 0.70359 0.55263 0.35490 1.00000
H13 H 0.30221 0.07258 0.14804 1.00000
H14 H 0.73524 0.22893 0.17292 1.00000
H15 H 0.70136 0.38568 0.10842 1.00000
H16 H 0.07259 0.99230 0.06292 1.00000
S1 S 0.65877 0.97635 0.87436 1.00000
S2 S 0.33980 0.46737 0.63162 1.00000
S3 S 0.65877 0.02365 0.37436 1.00000
S4 S 0.33980 0.53263 0.13162 1.00000
O1 O 0.74352 0.12437 0.85947 1.00000
O2 O 0.83292 0.89064 0.97023 1.00000
O3 O 0.86999 0.43127 0.87469 1.00000
O4 O 0.44908 0.98625 0.92210 1.00000
O5 O 0.17829 0.21527 0.84892 1.00000
O6 O 0.40995 0.43509 0.78284 1.00000
O7 O 0.59707 0.91099 0.73430 1.00000
O8 O 0.80952 0.69371 0.63371 1.00000
O9 O 0.53838 0.43435 0.57742 1.00000
O10 O 0.13505 0.92124 0.61515 1.00000
O11 O 0.13635 0.38480 0.56293 1.00000
O12 O 0.29430 0.62405 0.61536 1.00000
O13 O 0.74352 0.87563 0.35947 1.00000
O14 O 0.83292 0.10936 0.47023 1.00000
O15 O 0.86999 0.56873 0.37469 1.00000
O16 O 0.44908 0.01375 0.42210 1.00000
O17 O 0.17829 0.78473 0.34892 1.00000
O18 O 0.40995 0.56491 0.28284 1.00000
O19 O 0.59707 0.08901 0.23430 1.00000
O20 O 0.80952 0.30629 0.13371 1.00000
O21 O 0.53838 0.56565 0.07742 1.00000
O22 O 0.13505 0.07876 0.11515 1.00000
O23 O 0.13635 0.61520 0.06293 1.00000
O24 O 0.29430 0.37595 0.11536 1.00000
