YVO3
Alexandria ALEXAlex-ID: agm005283417 · 空间群: P6_3cm (#185)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_176_spg63
YVO3
2023-05-15 02:21:10.528110
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283417).
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 agm005283417
data_agm005283417
_cell_length_a 6.14511
_cell_length_b 6.14511
_cell_length_c 12.06098
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 394.43201
_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
Y1 Y 0.66667 0.33333 0.22903 1.00000
Y2 Y 0.33333 0.66667 0.72903 1.00000
Y3 Y 0.66667 0.33333 0.72903 1.00000
Y4 Y 0.33333 0.66667 0.22903 1.00000
Y5 Y 0.00000 0.00000 0.77324 1.00000
Y6 Y 0.00000 0.00000 0.27324 1.00000
V1 V 0.66450 0.00000 0.49758 1.00000
V2 V 0.66450 0.66450 0.99758 1.00000
V3 V 0.00000 0.33550 0.99758 1.00000
V4 V 0.00000 0.66450 0.49758 1.00000
V5 V 0.33550 0.33550 0.49758 1.00000
V6 V 0.33550 0.00000 0.99758 1.00000
O1 O 0.66667 0.33333 0.02585 1.00000
O2 O 0.33333 0.66667 0.52585 1.00000
O3 O 0.66667 0.33333 0.52585 1.00000
O4 O 0.33333 0.66667 0.02585 1.00000
O5 O 0.00000 0.00000 0.98151 1.00000
O6 O 0.00000 0.00000 0.48151 1.00000
O7 O 0.36131 0.00000 0.83861 1.00000
O8 O 0.36131 0.36131 0.33861 1.00000
O9 O 0.00000 0.63869 0.33861 1.00000
O10 O 0.00000 0.36131 0.83861 1.00000
O11 O 0.63869 0.63869 0.83861 1.00000
O12 O 0.63869 0.00000 0.33861 1.00000
O13 O 0.30587 0.00000 0.16731 1.00000
O14 O 0.30587 0.30587 0.66731 1.00000
O15 O 0.00000 0.69413 0.66731 1.00000
O16 O 0.00000 0.30587 0.16731 1.00000
O17 O 0.69413 0.69413 0.16731 1.00000
O18 O 0.69413 0.00000 0.66731 1.00000
