KNiWO4
Alexandria ALEXAlex-ID: agm005049941 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_762_spg11
K2W2O7 NiO Ni
2022-07-16 05:12:42.461541
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005049941).
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 agm005049941
data_agm005049941
_cell_length_a 6.78787
_cell_length_b 5.96225
_cell_length_c 6.56478
_cell_angle_alpha 90.00000
_cell_angle_beta 105.65996
_cell_angle_gamma 90.00000
_cell_volume 255.82125
_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
K1 K 0.72300 0.75000 0.98904 1.00000
K2 K 0.27700 0.25000 0.01096 1.00000
Ni1 Ni 0.96097 0.75000 0.51546 1.00000
Ni2 Ni 0.03903 0.25000 0.48454 1.00000
W1 W 0.28468 0.75000 0.35481 1.00000
W2 W 0.71532 0.25000 0.64519 1.00000
O1 O 0.89824 0.48749 0.67220 1.00000
O2 O 0.10176 0.98749 0.32780 1.00000
O3 O 0.10176 0.51251 0.32780 1.00000
O4 O 0.89824 0.01251 0.67220 1.00000
O5 O 0.38776 0.75000 0.12884 1.00000
O6 O 0.61224 0.25000 0.87116 1.00000
O7 O 0.48168 0.75000 0.59919 1.00000
O8 O 0.51832 0.25000 0.40081 1.00000
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