Rb2BaVB5O12
Alexandria ALEXAlex-ID: agm010367232 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5E12_0_spg4
Rb5B19O31 RbBaVO4 Ba2V2O7
2024-07-20 09:58:56.377049
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010367232).
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 agm010367232
data_agm010367232
_cell_length_a 8.87555
_cell_length_b 6.83444
_cell_length_c 10.37145
_cell_angle_alpha 80.84330
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 621.10867
_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 0.67245 0.89676 0.90822 1.00000
Rb2 Rb 0.17245 0.10324 0.09178 1.00000
Rb3 Rb 0.57718 0.16717 0.23272 1.00000
Rb4 Rb 0.07718 0.83283 0.76728 1.00000
Ba1 Ba 0.19174 0.56939 0.47039 1.00000
Ba2 Ba 0.69174 0.43061 0.52961 1.00000
V1 V 0.39431 0.65432 0.18046 1.00000
V2 V 0.89431 0.34568 0.81954 1.00000
B1 B 0.43890 0.67232 0.69714 1.00000
B2 B 0.93890 0.32768 0.30286 1.00000
B3 B 0.63596 0.88948 0.56741 1.00000
B4 B 0.13596 0.11052 0.43259 1.00000
B5 B 0.37673 0.02307 0.58824 1.00000
B6 B 0.87673 0.97693 0.41176 1.00000
B7 B 0.88676 0.70542 0.25443 1.00000
B8 B 0.38676 0.29458 0.74557 1.00000
B9 B 0.39931 0.48487 0.92486 1.00000
B10 B 0.89931 0.51513 0.07514 1.00000
O1 O 0.47740 0.54572 0.32538 1.00000
O2 O 0.97740 0.45428 0.67462 1.00000
O3 O 0.41100 0.46880 0.65814 1.00000
O4 O 0.91100 0.53120 0.34186 1.00000
O5 O 0.87596 0.69476 0.12088 1.00000
O6 O 0.37596 0.30524 0.87912 1.00000
O7 O 0.39871 0.47615 0.05829 1.00000
O8 O 0.89871 0.52385 0.94171 1.00000
O9 O 0.21410 0.71145 0.21796 1.00000
O10 O 0.71410 0.28855 0.78204 1.00000
O11 O 0.41734 0.65835 0.83985 1.00000
O12 O 0.91734 0.34165 0.16015 1.00000
O13 O 0.33743 0.81213 0.62001 1.00000
O14 O 0.83743 0.18787 0.37999 1.00000
O15 O 0.47890 0.86885 0.11645 1.00000
O16 O 0.97890 0.13115 0.88355 1.00000
O17 O 0.59709 0.72839 0.66175 1.00000
O18 O 0.09709 0.27161 0.33825 1.00000
O19 O 0.53705 0.04549 0.53388 1.00000
O20 O 0.03705 0.95451 0.46612 1.00000
O21 O 0.86734 0.88515 0.29131 1.00000
O22 O 0.36734 0.11485 0.70869 1.00000
O23 O 0.77575 0.87294 0.51345 1.00000
O24 O 0.27575 0.12706 0.48655 1.00000
