V3PbO9
Alexandria ALEXAlex-ID: agm005998744 · 空间群: C222_1 (#20)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9_402_spg20
V2PbO6 VO3
2023-08-10 09:18:27.986352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998744).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005998744
data_agm005998744
_cell_length_a 7.80569
_cell_length_b 7.80569
_cell_length_c 8.09378
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.49403
_cell_volume 470.33612
_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
V1 V 0.17358 0.79684 0.03068 1.00000
V2 V 0.82642 0.20316 0.53068 1.00000
V3 V 0.79684 0.17358 0.96932 1.00000
V4 V 0.20316 0.82642 0.46932 1.00000
V5 V 0.25120 0.25120 0.00000 1.00000
V6 V 0.74880 0.74880 0.50000 1.00000
Pb1 Pb 0.61618 0.61618 0.00000 1.00000
Pb2 Pb 0.38382 0.38382 0.50000 1.00000
O1 O 0.24704 0.02379 0.95522 1.00000
O2 O 0.75296 0.97621 0.45522 1.00000
O3 O 0.02379 0.24704 0.04478 1.00000
O4 O 0.97621 0.75296 0.54478 1.00000
O5 O 0.34449 0.37112 0.83082 1.00000
O6 O 0.65551 0.62888 0.33082 1.00000
O7 O 0.37112 0.34449 0.16918 1.00000
O8 O 0.62888 0.65551 0.66918 1.00000
O9 O 0.31968 0.68529 0.52733 1.00000
O10 O 0.68032 0.31471 0.02733 1.00000
O11 O 0.68529 0.31968 0.47267 1.00000
O12 O 0.31471 0.68032 0.97267 1.00000
O13 O 0.31048 0.03761 0.53175 1.00000
O14 O 0.68952 0.96239 0.03175 1.00000
O15 O 0.03761 0.31048 0.46825 1.00000
O16 O 0.96239 0.68952 0.96825 1.00000
O17 O 0.17983 0.82017 0.25000 1.00000
O18 O 0.82017 0.17983 0.75000 1.00000
