NaHSeO4
Alexandria ALEXAlex-ID: agm007654986 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1511_spg14
NaHSeO4
2025-01-08 06:57:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654986).
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 agm007654986
data_agm007654986
_cell_length_a 5.60067
_cell_length_b 7.58183
_cell_length_c 10.53453
_cell_angle_alpha 90.00000
_cell_angle_beta 103.00378
_cell_angle_gamma 90.00000
_cell_volume 435.85946
_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 0.10206 0.22889 0.50626 1.00000
Na2 Na 0.89794 0.72889 0.99374 1.00000
Na3 Na 0.89794 0.77111 0.49374 1.00000
Na4 Na 0.10206 0.27111 0.00626 1.00000
H1 H 0.62292 0.80798 0.73846 1.00000
H2 H 0.37708 0.30798 0.76154 1.00000
H3 H 0.37708 0.19202 0.26154 1.00000
H4 H 0.62292 0.69202 0.23846 1.00000
Se1 Se 0.29918 0.96044 0.79120 1.00000
Se2 Se 0.70082 0.46044 0.70880 1.00000
Se3 Se 0.70082 0.03956 0.20880 1.00000
Se4 Se 0.29918 0.53956 0.29120 1.00000
O1 O 0.18022 0.96303 0.63243 1.00000
O2 O 0.81978 0.46303 0.86757 1.00000
O3 O 0.81978 0.03697 0.36757 1.00000
O4 O 0.18022 0.53697 0.13243 1.00000
O5 O 0.32221 0.16266 0.85599 1.00000
O6 O 0.67779 0.66266 0.64401 1.00000
O7 O 0.67779 0.83734 0.14401 1.00000
O8 O 0.32221 0.33734 0.35599 1.00000
O9 O 0.17211 0.82027 0.87389 1.00000
O10 O 0.82789 0.32027 0.62611 1.00000
O11 O 0.82789 0.17973 0.12611 1.00000
O12 O 0.17211 0.67973 0.37389 1.00000
O13 O 0.60984 0.89898 0.80980 1.00000
O14 O 0.39016 0.39898 0.69020 1.00000
O15 O 0.39016 0.10102 0.19020 1.00000
O16 O 0.60984 0.60102 0.30980 1.00000
