NaZnH8(SeO6)2
Alexandria ALEXAlex-ID: agm006325800 · 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_0_spg7
H18SeO12 ZnH2SeO5 Na3H(SeO4)2 ZnSeO5 H2O
2024-11-10 05:40:22.477006
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006325800).
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 agm006325800
data_agm006325800
_cell_length_a 9.61472
_cell_length_b 6.25246
_cell_length_c 10.31629
_cell_angle_alpha 74.60306
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 597.91214
_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 0.73170 0.14463 0.66118 1.00000
Na2 Na 0.26830 0.14463 0.16118 1.00000
Zn1 Zn 0.74564 0.99551 0.00160 1.00000
Zn2 Zn 0.25436 0.99551 0.50160 1.00000
H1 H 0.48643 0.05094 0.92789 1.00000
H2 H 0.86738 0.72898 0.87238 1.00000
H3 H 0.70312 0.71807 0.84302 1.00000
H4 H 0.55753 0.28978 0.86258 1.00000
H5 H 0.07307 0.70697 0.63802 1.00000
H6 H 0.22825 0.26693 0.66479 1.00000
H7 H 0.38504 0.28406 0.60889 1.00000
H8 H 0.99232 0.93327 0.55830 1.00000
H9 H 0.51357 0.05094 0.42789 1.00000
H10 H 0.13262 0.72898 0.37238 1.00000
H11 H 0.29688 0.71807 0.34302 1.00000
H12 H 0.44247 0.28978 0.36258 1.00000
H13 H 0.92693 0.70697 0.13802 1.00000
H14 H 0.77175 0.26693 0.16479 1.00000
H15 H 0.61496 0.28406 0.10889 1.00000
H16 H 0.00768 0.93327 0.05830 1.00000
Se1 Se 0.02299 0.34763 0.87027 1.00000
Se2 Se 0.52772 0.65605 0.63560 1.00000
Se3 Se 0.97701 0.34763 0.37027 1.00000
Se4 Se 0.47228 0.65605 0.13560 1.00000
O1 O 0.86039 0.25210 0.85613 1.00000
O2 O 0.11743 0.15658 0.97668 1.00000
O3 O 0.57058 0.12612 0.88053 1.00000
O4 O 0.01357 0.58269 0.91815 1.00000
O5 O 0.78049 0.82064 0.85138 1.00000
O6 O 0.56557 0.57960 0.80165 1.00000
O7 O 0.09038 0.41229 0.71389 1.00000
O8 O 0.30307 0.18569 0.63122 1.00000
O9 O 0.55832 0.43096 0.58066 1.00000
O10 O 0.07789 0.87130 0.60802 1.00000
O11 O 0.61864 0.87879 0.55693 1.00000
O12 O 0.35594 0.70876 0.61813 1.00000
O13 O 0.13961 0.25210 0.35613 1.00000
O14 O 0.88257 0.15658 0.47668 1.00000
O15 O 0.42942 0.12612 0.38053 1.00000
O16 O 0.98643 0.58269 0.41815 1.00000
O17 O 0.21951 0.82064 0.35138 1.00000
O18 O 0.43443 0.57960 0.30165 1.00000
O19 O 0.90962 0.41229 0.21389 1.00000
O20 O 0.69693 0.18569 0.13122 1.00000
O21 O 0.44168 0.43096 0.08066 1.00000
O22 O 0.92211 0.87130 0.10802 1.00000
O23 O 0.38136 0.87879 0.05693 1.00000
O24 O 0.64406 0.70876 0.11813 1.00000
