MgV4(NiO6)2
Alexandria ALEXAlex-ID: agm005282064 · 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_105_spg1
Mg2V2O7 VO2 V2Ni3O8 MgVO3
2023-05-07 23:21:27.082416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282064).
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 agm005282064
data_agm005282064
_cell_length_a 5.97986
_cell_length_b 6.39091
_cell_length_c 6.82330
_cell_angle_alpha 80.48366
_cell_angle_beta 79.47696
_cell_angle_gamma 77.66231
_cell_volume 248.28249
_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
Mg1 Mg 0.38686 0.42319 0.73829 1.00000
V1 V 0.75065 0.67032 0.75724 1.00000
V2 V 0.19619 0.87241 0.60929 1.00000
V3 V 0.76945 0.18908 0.40227 1.00000
V4 V 0.24595 0.36234 0.25844 1.00000
Ni1 Ni 0.80465 0.07951 0.90662 1.00000
Ni2 Ni 0.30691 0.92793 0.08586 1.00000
O1 O 0.63993 0.81561 0.96569 1.00000
O2 O 0.71277 0.38447 0.81266 1.00000
O3 O 0.14986 0.98651 0.84200 1.00000
O4 O 0.49286 0.71195 0.62150 1.00000
O5 O 0.82614 0.99436 0.61322 1.00000
O6 O 0.07963 0.60874 0.68028 1.00000
O7 O 0.93387 0.40125 0.35018 1.00000
O8 O 0.23360 0.02842 0.36202 1.00000
O9 O 0.46596 0.30718 0.45174 1.00000
O10 O 0.80238 0.07062 0.19763 1.00000
O11 O 0.26208 0.62264 0.18815 1.00000
O12 O 0.31525 0.26345 0.02691 1.00000
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