RbCa(BH4)4
Alexandria ALEXAlex-ID: agm006753095 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D16_0_spg63
RbCa(BH4)3 Ca(BH6)2 Rb(BH)6 RbBH4
2024-09-26 07:07:28.162153
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006753095).
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 agm006753095
data_agm006753095
_cell_length_a 6.55987
_cell_length_b 6.55987
_cell_length_c 11.55596
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.72707
_cell_volume 488.58551
_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 0.00000 0.00000 0.50000 1.00000
Rb2 Rb 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.39571 0.60429 0.25000 1.00000
Ca2 Ca 0.60429 0.39571 0.75000 1.00000
B1 B 0.31561 0.68439 0.02565 1.00000
B2 B 0.68439 0.31561 0.97435 1.00000
B3 B 0.31561 0.68439 0.47435 1.00000
B4 B 0.68439 0.31561 0.52565 1.00000
B5 B 0.27646 0.21202 0.25000 1.00000
B6 B 0.21202 0.27646 0.75000 1.00000
B7 B 0.72354 0.78798 0.75000 1.00000
B8 B 0.78798 0.72354 0.25000 1.00000
H1 H 0.17910 0.57206 0.07957 1.00000
H2 H 0.57206 0.17910 0.92043 1.00000
H3 H 0.17910 0.57206 0.42043 1.00000
H4 H 0.57206 0.17910 0.57957 1.00000
H5 H 0.82090 0.42794 0.92043 1.00000
H6 H 0.42794 0.82090 0.07957 1.00000
H7 H 0.82090 0.42794 0.57957 1.00000
H8 H 0.42794 0.82090 0.42043 1.00000
H9 H 0.37961 0.27437 0.16386 1.00000
H10 H 0.27437 0.37961 0.83614 1.00000
H11 H 0.37961 0.27437 0.33614 1.00000
H12 H 0.27437 0.37961 0.66386 1.00000
H13 H 0.62039 0.72563 0.83614 1.00000
H14 H 0.72563 0.62039 0.16386 1.00000
H15 H 0.62039 0.72563 0.66386 1.00000
H16 H 0.72563 0.62039 0.33614 1.00000
H17 H 0.27140 0.72860 0.92910 1.00000
H18 H 0.72860 0.27140 0.07090 1.00000
H19 H 0.27140 0.72860 0.57090 1.00000
H20 H 0.72860 0.27140 0.42910 1.00000
H21 H 0.45076 0.54924 0.00427 1.00000
H22 H 0.54924 0.45076 0.99573 1.00000
H23 H 0.45076 0.54924 0.49573 1.00000
H24 H 0.54924 0.45076 0.50427 1.00000
H25 H 0.23673 0.02346 0.25000 1.00000
H26 H 0.02346 0.23673 0.75000 1.00000
H27 H 0.76327 0.97654 0.75000 1.00000
H28 H 0.97654 0.76327 0.25000 1.00000
H29 H 0.11632 0.28649 0.25000 1.00000
H30 H 0.28649 0.11632 0.75000 1.00000
H31 H 0.88368 0.71351 0.75000 1.00000
H32 H 0.71351 0.88368 0.25000 1.00000
