CaV4(NiO6)2
Alexandria ALEXAlex-ID: agm005290853 · 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
AB2C4D12_16_spg5
V2Ni3O8 VO2 Ca2V2O7 Ni
2023-05-07 23:12:55.524391
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290853).
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 agm005290853
data_agm005290853
_cell_length_a 5.61335
_cell_length_b 6.91082
_cell_length_c 6.99794
_cell_angle_alpha 83.22135
_cell_angle_beta 77.20416
_cell_angle_gamma 75.00009
_cell_volume 255.17623
_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
Ca1 Ca 0.23513 0.33662 0.72587 1.00000
V1 V 0.70448 0.64253 0.80602 1.00000
V2 V 0.17397 0.86385 0.61101 1.00000
V3 V 0.79742 0.20537 0.39092 1.00000
V4 V 0.28771 0.41191 0.19815 1.00000
Ni1 Ni 0.77101 0.10236 0.92633 1.00000
Ni2 Ni 0.27193 0.94387 0.08666 1.00000
O1 O 0.64722 0.83416 0.96180 1.00000
O2 O 0.80186 0.40182 0.91176 1.00000
O3 O 0.15493 0.01573 0.81958 1.00000
O4 O 0.45795 0.64796 0.68751 1.00000
O5 O 0.80383 0.06697 0.61745 1.00000
O6 O 0.99129 0.65579 0.64199 1.00000
O7 O 0.99010 0.37086 0.37349 1.00000
O8 O 0.29855 0.94037 0.38038 1.00000
O9 O 0.48089 0.34136 0.40349 1.00000
O10 O 0.88373 0.06064 0.19293 1.00000
O11 O 0.24047 0.65480 0.11498 1.00000
O12 O 0.38254 0.22301 0.01966 1.00000
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