Ba2V3O7
Alexandria ALEXAlex-ID: agm005284045 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_151_spg38
BaV10O15 Ba3V2O8 V
2023-05-05 09:29:08.157478
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284045).
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 agm005284045
data_agm005284045
_cell_length_a 3.87722
_cell_length_b 4.25074
_cell_length_c 10.47781
_cell_angle_alpha 78.31091
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 169.10384
_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
Ba1 Ba 0.50000 0.37892 0.22189 1.00000
Ba2 Ba 0.50000 0.60022 0.77994 1.00000
V1 V 0.00000 0.78583 0.39906 1.00000
V2 V 0.00000 0.18419 0.60276 1.00000
V3 V 0.00000 0.02401 0.00089 1.00000
O1 O 0.50000 0.12563 0.00087 1.00000
O2 O 0.00000 0.28408 0.41268 1.00000
O3 O 0.00000 0.69587 0.58912 1.00000
O4 O 0.50000 0.80258 0.38093 1.00000
O5 O 0.50000 0.18282 0.62082 1.00000
O6 O 0.00000 0.88546 0.18433 1.00000
O7 O 0.00000 0.06944 0.81737 1.00000
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