Cs2V2Ni(ClO3)2
Alexandria ALEXAlex-ID: agm010710043 · 空间群: Cmm2 (#35)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E6_6_spg8
V2Ni3O8 Cs3V5O14 CsNiCl3 CsCl
2024-05-05 01:46:51.874335
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010710043).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010710043
data_agm010710043
_cell_length_a 9.26062
_cell_length_b 9.26062
_cell_length_c 5.82329
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 144.73009
_cell_volume 288.36850
_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
Cs1 Cs 0.62711 0.37289 0.15042 1.00000
Cs2 Cs 0.37289 0.62711 0.15042 1.00000
V1 V 0.80296 0.19704 0.64124 1.00000
V2 V 0.19704 0.80296 0.64124 1.00000
Ni1 Ni 0.00000 0.00000 0.63967 1.00000
Cl1 Cl 0.00000 0.00000 0.03334 1.00000
Cl2 Cl 0.50000 0.50000 0.62233 1.00000
O1 O 0.79965 0.20035 0.92402 1.00000
O2 O 0.20035 0.79965 0.92402 1.00000
O3 O 0.50000 0.00000 0.52575 1.00000
O4 O 0.00000 0.50000 0.52575 1.00000
O5 O 0.10569 0.89431 0.54445 1.00000
O6 O 0.89431 0.10569 0.54445 1.00000
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