RbSm(BH4)4
Alexandria ALEXAlex-ID: agm006754751 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D16_6_spg88
Sm(BH4)3 RbBH4
2024-10-09 10:19:42.218041
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006754751).
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 agm006754751
data_agm006754751
_cell_length_a 9.71459
_cell_length_b 9.71459
_cell_length_c 9.71459
_cell_angle_alpha 133.72221
_cell_angle_beta 133.72221
_cell_angle_gamma 67.52221
_cell_volume 470.78575
_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 0.25000 0.50000 1.00000
Rb2 Rb 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.25000 0.75000 0.50000 1.00000
Sm2 Sm 0.50000 0.50000 0.00000 1.00000
B1 B 0.31560 0.42945 0.42204 1.00000
B2 B 0.00741 0.89356 0.57796 1.00000
B3 B 0.74259 0.35644 0.92204 1.00000
B4 B 0.43440 0.82055 0.07796 1.00000
B5 B 0.57055 0.99259 0.88615 1.00000
B6 B 0.10644 0.68440 0.11385 1.00000
B7 B 0.64356 0.56560 0.38615 1.00000
B8 B 0.17945 0.25741 0.61385 1.00000
H1 H 0.45752 0.56073 0.62346 1.00000
H2 H 0.93727 0.83406 0.37654 1.00000
H3 H 0.81273 0.41594 0.12346 1.00000
H4 H 0.29248 0.68927 0.87654 1.00000
H5 H 0.43927 0.06273 0.89679 1.00000
H6 H 0.16594 0.54248 0.10321 1.00000
H7 H 0.58406 0.70752 0.39679 1.00000
H8 H 0.31073 0.18727 0.60321 1.00000
H9 H 0.17800 0.48150 0.42231 1.00000
H10 H 0.05920 0.75570 0.57769 1.00000
H11 H 0.69080 0.49430 0.92231 1.00000
H12 H 0.57200 0.76850 0.07769 1.00000
H13 H 0.51850 0.94080 0.69650 1.00000
H14 H 0.24430 0.82200 0.30350 1.00000
H15 H 0.50570 0.42800 0.19650 1.00000
H16 H 0.23150 0.30920 0.80350 1.00000
H17 H 0.27497 0.41016 0.25734 1.00000
H18 H 0.15282 0.01764 0.74266 1.00000
H19 H 0.59718 0.23236 0.75734 1.00000
H20 H 0.47503 0.83984 0.24266 1.00000
H21 H 0.58984 0.84718 0.86482 1.00000
H22 H 0.98236 0.72503 0.13518 1.00000
H23 H 0.76764 0.52497 0.36482 1.00000
H24 H 0.16016 0.40282 0.63518 1.00000
H25 H 0.35059 0.28128 0.39254 1.00000
H26 H 0.88874 0.95805 0.60746 1.00000
H27 H 0.86126 0.29195 0.89254 1.00000
H28 H 0.39941 0.96872 0.10746 1.00000
H29 H 0.71872 0.11126 0.06931 1.00000
H30 H 0.04195 0.64941 0.93069 1.00000
H31 H 0.70805 0.60059 0.56931 1.00000
H32 H 0.03128 0.13874 0.43069 1.00000
