Rb3B4H12N
Alexandria ALEXAlex-ID: agm080324531 · 空间群: I-43m (#217)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_434_spg197
RbBH4 BN
2025-02-24 06:15:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080324531).
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 agm080324531
data_agm080324531
_cell_length_a 6.82907
_cell_length_b 6.82907
_cell_length_c 7.87810
_cell_angle_alpha 54.68098
_cell_angle_beta 125.31902
_cell_angle_gamma 109.50150
_cell_volume 244.60557
_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 0.50012 0.50012 0.50000 1.00000
Rb2 Rb 0.50045 0.50045 0.00000 1.00000
Rb3 Rb 0.00085 0.00085 0.00000 1.00000
B1 B 0.76919 0.00003 0.50051 1.00000
B2 B 0.23194 0.00040 0.73109 1.00000
B3 B 0.00040 0.23194 0.26891 1.00000
B4 B 0.00003 0.76919 0.49949 1.00000
H1 H 0.18027 0.76344 0.49961 1.00000
H2 H 0.81982 0.23832 0.08230 1.00000
H3 H 0.23832 0.81982 0.91770 1.00000
H4 H 0.76344 0.18027 0.50039 1.00000
H5 H 0.18044 0.23732 0.26331 1.00000
H6 H 0.23732 0.18044 0.73669 1.00000
H7 H 0.81957 0.76316 0.31892 1.00000
H8 H 0.76316 0.81957 0.68108 1.00000
H9 H 0.41720 0.00038 0.73594 1.00000
H10 H 0.99961 0.58224 0.67956 1.00000
H11 H 0.00038 0.41720 0.26406 1.00000
H12 H 0.58224 0.99961 0.32044 1.00000
N1 N 0.99906 0.99906 0.50000 1.00000
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