NiSO9
Alexandria ALEXAlex-ID: agm005508550 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC9_54_spg1
NiO8 NiSO4 SO12
2023-03-15 12:54:49.768401
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508550).
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
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# CIF generated by HEAS from Alexandria entry agm005508550
data_agm005508550
_cell_length_a 6.00814
_cell_length_b 6.15369
_cell_length_c 4.70170
_cell_angle_alpha 94.96036
_cell_angle_beta 107.20860
_cell_angle_gamma 91.81770
_cell_volume 165.12870
_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
Ni1 Ni 0.96633 0.01646 0.99838 1.00000
S1 S 0.16781 0.51011 0.96216 1.00000
O1 O 0.87518 0.35849 0.93606 1.00000
O2 O 0.64524 0.87119 0.91200 1.00000
O3 O 0.13362 0.72430 0.10085 1.00000
O4 O 0.97370 0.09355 0.41967 1.00000
O5 O 0.63951 0.69316 0.02982 1.00000
O6 O 0.69551 0.46387 0.78116 1.00000
O7 O 0.29837 0.37396 0.23605 1.00000
O8 O 0.93820 0.93064 0.56519 1.00000
O9 O 0.27452 0.16027 0.05867 1.00000
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