Rb2Ba6Sb5HO
Alexandria ALEXAlex-ID: agm003239705 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5E6_0_spg140
Ba5Sb4 RbBa4Sb3O Rb2SbH BaSb BaH2
2021-12-27 15:43:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239705).
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 agm003239705
data_agm003239705
_cell_length_a 15.67400
_cell_length_b 15.67400
_cell_length_c 15.67400
_cell_angle_alpha 146.95469
_cell_angle_beta 146.95469
_cell_angle_gamma 47.43087
_cell_volume 1140.58042
_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
O1 O 0.25000 0.75000 0.50000 1.00000
O2 O 0.75000 0.25000 0.50000 1.00000
Sb1 Sb 0.01342 0.51342 0.73270 1.00000
Sb2 Sb 0.78071 0.28071 0.26730 1.00000
Sb3 Sb 0.51342 0.78071 0.50000 1.00000
Sb4 Sb 0.28071 0.01342 0.50000 1.00000
Sb5 Sb 0.98658 0.48658 0.26730 1.00000
Sb6 Sb 0.21929 0.71929 0.73270 1.00000
Sb7 Sb 0.48658 0.21929 0.50000 1.00000
Sb8 Sb 0.71929 0.98658 0.50000 1.00000
Sb9 Sb 0.25000 0.25000 0.00000 1.00000
Sb10 Sb 0.75000 0.75000 0.00000 1.00000
Ba1 Ba 0.46408 0.96408 0.81562 1.00000
Ba2 Ba 0.14845 0.64845 0.18438 1.00000
Ba3 Ba 0.96408 0.14845 0.50000 1.00000
Ba4 Ba 0.64845 0.46408 0.50000 1.00000
Ba5 Ba 0.53592 0.03592 0.18438 1.00000
Ba6 Ba 0.85155 0.35155 0.81562 1.00000
Ba7 Ba 0.03592 0.85155 0.50000 1.00000
Ba8 Ba 0.35155 0.53592 0.50000 1.00000
Ba9 Ba 0.40748 0.40748 0.00000 1.00000
Ba10 Ba 0.90748 0.90748 0.00000 1.00000
Ba11 Ba 0.59252 0.59252 0.00000 1.00000
Ba12 Ba 0.09252 0.09252 0.00000 1.00000
Rb1 Rb 0.66657 0.16657 0.83314 1.00000
Rb2 Rb 0.33343 0.83343 0.16686 1.00000
Rb3 Rb 0.16657 0.33343 0.50000 1.00000
Rb4 Rb 0.83343 0.66657 0.50000 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
