MnH4S(NO2)2
Alexandria ALEXAlex-ID: agm005260198 · 空间群: Pccn (#56)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E4_27_spg56
Mn2H2SO6 Mn(SN)2 H8S(NO2)2 MnO N2
2024-10-19 02:40:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260198).
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 agm005260198
data_agm005260198
_cell_length_a 6.54273
_cell_length_b 8.00504
_cell_length_c 9.17063
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 480.31017
_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
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.50000 1.00000
Mn3 Mn 0.50000 0.50000 0.00000 1.00000
Mn4 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.31827 0.37255 0.67511 1.00000
H2 H 0.18173 0.12745 0.67511 1.00000
H3 H 0.81827 0.62745 0.82489 1.00000
H4 H 0.68173 0.87255 0.82489 1.00000
H5 H 0.68173 0.62745 0.32489 1.00000
H6 H 0.81827 0.87255 0.32489 1.00000
H7 H 0.18173 0.37255 0.17511 1.00000
H8 H 0.31827 0.12745 0.17511 1.00000
H9 H 0.38927 0.35843 0.50376 1.00000
H10 H 0.11073 0.14157 0.50376 1.00000
H11 H 0.88927 0.64157 0.99624 1.00000
H12 H 0.61073 0.85843 0.99624 1.00000
H13 H 0.61073 0.64157 0.49624 1.00000
H14 H 0.88927 0.85843 0.49624 1.00000
H15 H 0.11073 0.35843 0.00376 1.00000
H16 H 0.38927 0.14157 0.00376 1.00000
S1 S 0.75000 0.25000 0.76010 1.00000
S2 S 0.25000 0.75000 0.73990 1.00000
S3 S 0.25000 0.75000 0.23990 1.00000
S4 S 0.75000 0.25000 0.26010 1.00000
N1 N 0.26744 0.34048 0.57283 1.00000
N2 N 0.23256 0.15952 0.57283 1.00000
N3 N 0.76744 0.65952 0.92717 1.00000
N4 N 0.73256 0.84048 0.92717 1.00000
N5 N 0.73256 0.65952 0.42717 1.00000
N6 N 0.76744 0.84048 0.42717 1.00000
N7 N 0.23256 0.34048 0.07283 1.00000
N8 N 0.26744 0.15952 0.07283 1.00000
O1 O 0.93262 0.21474 0.85355 1.00000
O2 O 0.56738 0.28526 0.85355 1.00000
O3 O 0.43262 0.78526 0.64645 1.00000
O4 O 0.06738 0.71474 0.64645 1.00000
O5 O 0.06738 0.78526 0.14645 1.00000
O6 O 0.43262 0.71474 0.14645 1.00000
O7 O 0.56738 0.21474 0.35355 1.00000
O8 O 0.93262 0.28526 0.35355 1.00000
O9 O 0.79190 0.39960 0.66862 1.00000
O10 O 0.70810 0.10040 0.66862 1.00000
O11 O 0.29190 0.60040 0.83138 1.00000
O12 O 0.20810 0.89960 0.83138 1.00000
O13 O 0.20810 0.60040 0.33138 1.00000
O14 O 0.29190 0.89960 0.33138 1.00000
O15 O 0.70810 0.39960 0.16862 1.00000
O16 O 0.79190 0.10040 0.16862 1.00000
