RbV3CdCu4O13
Alexandria ALEXAlex-ID: agm005236405 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D4E13_0_spg11
Rb3V5O14 V2CdO6 V2Cd2O7 CuO
2024-10-13 19:40:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236405).
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 agm005236405
data_agm005236405
_cell_length_a 6.33075
_cell_length_b 8.47050
_cell_length_c 11.05070
_cell_angle_alpha 96.93634
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 588.25285
_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
Rb1 Rb 0.75000 0.51673 0.89200 1.00000
Rb2 Rb 0.25000 0.48327 0.10800 1.00000
V1 V 0.75000 0.14173 0.00968 1.00000
V2 V 0.25000 0.85827 0.99032 1.00000
V3 V 0.75000 0.46918 0.30093 1.00000
V4 V 0.25000 0.53082 0.69907 1.00000
V5 V 0.75000 0.17266 0.62347 1.00000
V6 V 0.25000 0.82734 0.37653 1.00000
Cd1 Cd 0.75000 0.81072 0.13477 1.00000
Cd2 Cd 0.25000 0.18928 0.86523 1.00000
Cu1 Cu 0.00313 0.88481 0.71651 1.00000
Cu2 Cu 0.99687 0.11519 0.28349 1.00000
Cu3 Cu 0.50313 0.11519 0.28349 1.00000
Cu4 Cu 0.49687 0.88481 0.71651 1.00000
Cu5 Cu 0.75000 0.59610 0.60526 1.00000
Cu6 Cu 0.25000 0.40390 0.39474 1.00000
Cu7 Cu 0.75000 0.85785 0.44193 1.00000
Cu8 Cu 0.25000 0.14215 0.55807 1.00000
O1 O 0.96739 0.25442 0.98272 1.00000
O2 O 0.03261 0.74558 0.01728 1.00000
O3 O 0.46739 0.74558 0.01728 1.00000
O4 O 0.53261 0.25442 0.98272 1.00000
O5 O 0.75000 0.37418 0.62628 1.00000
O6 O 0.25000 0.62582 0.37372 1.00000
O7 O 0.47778 0.65403 0.69953 1.00000
O8 O 0.52222 0.34597 0.30047 1.00000
O9 O 0.97778 0.34597 0.30047 1.00000
O10 O 0.02222 0.65403 0.69953 1.00000
O11 O 0.75000 0.55437 0.17007 1.00000
O12 O 0.25000 0.44563 0.82993 1.00000
O13 O 0.75000 0.08860 0.47183 1.00000
O14 O 0.25000 0.91140 0.52817 1.00000
O15 O 0.00913 0.88814 0.30676 1.00000
O16 O 0.99087 0.11186 0.69324 1.00000
O17 O 0.50913 0.11186 0.69324 1.00000
O18 O 0.49087 0.88814 0.30676 1.00000
O19 O 0.75000 0.62411 0.42323 1.00000
O20 O 0.25000 0.37589 0.57677 1.00000
O21 O 0.75000 0.83914 0.62102 1.00000
O22 O 0.25000 0.16086 0.37898 1.00000
O23 O 0.75000 0.08392 0.17510 1.00000
O24 O 0.25000 0.91608 0.82490 1.00000
O25 O 0.75000 0.97553 0.90934 1.00000
O26 O 0.25000 0.02447 0.09066 1.00000
