V3P6RuO24
Alexandria ALEXAlex-ID: agm021017789 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6D24_0_spg146
VP2O7 RuO4 RuO2
2025-02-02 17:45:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021017789).
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 agm021017789
data_agm021017789
_cell_length_a 8.79844
_cell_length_b 8.79844
_cell_length_c 8.79844
_cell_angle_alpha 57.30756
_cell_angle_beta 57.30756
_cell_angle_gamma 57.30756
_cell_volume 451.76315
_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 0.85714 0.85714 0.85714 1.00000
V2 V 0.64120 0.64120 0.64120 1.00000
V3 V 0.35954 0.35954 0.35954 1.00000
P1 P 0.52799 0.25578 0.96685 1.00000
P2 P 0.25578 0.96685 0.52799 1.00000
P3 P 0.96685 0.52799 0.25578 1.00000
P4 P 0.03439 0.47094 0.74656 1.00000
P5 P 0.74656 0.03439 0.47094 1.00000
P6 P 0.47094 0.74656 0.03439 1.00000
Ru1 Ru 0.14465 0.14465 0.14465 1.00000
O1 O 0.50347 0.69842 0.87133 1.00000
O2 O 0.87133 0.50347 0.69842 1.00000
O3 O 0.68277 0.05825 0.97929 1.00000
O4 O 0.69842 0.87133 0.50347 1.00000
O5 O 0.59156 0.41212 0.77064 1.00000
O6 O 0.33609 0.27307 0.97821 1.00000
O7 O 0.05825 0.97929 0.68277 1.00000
O8 O 0.41212 0.77064 0.59156 1.00000
O9 O 0.77064 0.59156 0.41212 1.00000
O10 O 0.02104 0.65555 0.73519 1.00000
O11 O 0.02091 0.30815 0.94780 1.00000
O12 O 0.73519 0.02104 0.65555 1.00000
O13 O 0.27307 0.97821 0.33609 1.00000
O14 O 0.97929 0.68277 0.05825 1.00000
O15 O 0.97821 0.33609 0.27307 1.00000
O16 O 0.23112 0.39635 0.59547 1.00000
O17 O 0.59547 0.23112 0.39635 1.00000
O18 O 0.94780 0.02091 0.30815 1.00000
O19 O 0.65555 0.73519 0.02104 1.00000
O20 O 0.39635 0.59547 0.23112 1.00000
O21 O 0.31396 0.12550 0.48782 1.00000
O22 O 0.30815 0.94780 0.02091 1.00000
O23 O 0.12550 0.48782 0.31396 1.00000
O24 O 0.48782 0.31396 0.12550 1.00000
