CoH4S(NO2)2
Alexandria ALEXAlex-ID: agm005240637 · 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
H8S(NO2)2 CoH2SO5 CoO Co9S8 N2
2024-10-19 02:28:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240637).
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 agm005240637
data_agm005240637
_cell_length_a 6.43305
_cell_length_b 7.68131
_cell_length_c 8.97005
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 443.24894
_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
Co1 Co 0.00000 0.50000 0.50000 1.00000
Co2 Co 0.50000 0.00000 0.50000 1.00000
Co3 Co 0.50000 0.50000 0.00000 1.00000
Co4 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.31156 0.38060 0.67295 1.00000
H2 H 0.18844 0.11940 0.67295 1.00000
H3 H 0.81156 0.61940 0.82705 1.00000
H4 H 0.68844 0.88060 0.82705 1.00000
H5 H 0.68844 0.61940 0.32705 1.00000
H6 H 0.81156 0.88060 0.32705 1.00000
H7 H 0.18844 0.38060 0.17295 1.00000
H8 H 0.31156 0.11940 0.17295 1.00000
H9 H 0.37867 0.37046 0.49567 1.00000
H10 H 0.12133 0.12954 0.49567 1.00000
H11 H 0.87867 0.62954 0.00433 1.00000
H12 H 0.62133 0.87046 0.00433 1.00000
H13 H 0.62133 0.62954 0.50433 1.00000
H14 H 0.87867 0.87046 0.50433 1.00000
H15 H 0.12133 0.37046 0.99567 1.00000
H16 H 0.37867 0.12954 0.99567 1.00000
S1 S 0.75000 0.25000 0.75855 1.00000
S2 S 0.25000 0.75000 0.74145 1.00000
S3 S 0.25000 0.75000 0.24145 1.00000
S4 S 0.75000 0.25000 0.25855 1.00000
N1 N 0.25972 0.34476 0.56890 1.00000
N2 N 0.24028 0.15524 0.56890 1.00000
N3 N 0.75972 0.65524 0.93110 1.00000
N4 N 0.74028 0.84476 0.93110 1.00000
N5 N 0.74028 0.65524 0.43110 1.00000
N6 N 0.75972 0.84476 0.43110 1.00000
N7 N 0.24028 0.34476 0.06890 1.00000
N8 N 0.25972 0.15524 0.06890 1.00000
O1 O 0.93679 0.21596 0.85347 1.00000
O2 O 0.56321 0.28404 0.85347 1.00000
O3 O 0.43679 0.78404 0.64653 1.00000
O4 O 0.06321 0.71596 0.64653 1.00000
O5 O 0.06321 0.78404 0.14653 1.00000
O6 O 0.43679 0.71596 0.14653 1.00000
O7 O 0.56321 0.21596 0.35347 1.00000
O8 O 0.93679 0.28404 0.35347 1.00000
O9 O 0.78925 0.40694 0.66525 1.00000
O10 O 0.71075 0.09306 0.66525 1.00000
O11 O 0.28925 0.59306 0.83475 1.00000
O12 O 0.21075 0.90694 0.83475 1.00000
O13 O 0.21075 0.59306 0.33475 1.00000
O14 O 0.28925 0.90694 0.33475 1.00000
O15 O 0.71075 0.40694 0.16525 1.00000
O16 O 0.78925 0.09306 0.16525 1.00000
