RbEr(BH4)4
Alexandria ALEXAlex-ID: agm006753203 · 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
RbEr(BH4)4
2024-08-25 00:12:08.553724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006753203).
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 agm006753203
data_agm006753203
_cell_length_a 7.52545
_cell_length_b 7.52545
_cell_length_c 9.86112
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.30301
_cell_volume 520.30005
_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 0.50000 0.50000 0.00000 1.00000
Rb2 Rb 0.50000 0.50000 0.50000 1.00000
Er1 Er 0.87650 0.12350 0.75000 1.00000
Er2 Er 0.12350 0.87650 0.25000 1.00000
B1 B 0.76978 0.23022 0.54283 1.00000
B2 B 0.23022 0.76978 0.45717 1.00000
B3 B 0.76978 0.23022 0.95717 1.00000
B4 B 0.23022 0.76978 0.04283 1.00000
B5 B 0.75913 0.77356 0.75000 1.00000
B6 B 0.77356 0.75913 0.25000 1.00000
B7 B 0.24087 0.22644 0.25000 1.00000
B8 B 0.22644 0.24087 0.75000 1.00000
H1 H 0.63328 0.13026 0.61330 1.00000
H2 H 0.13026 0.63328 0.38670 1.00000
H3 H 0.63328 0.13026 0.88670 1.00000
H4 H 0.13026 0.63328 0.11330 1.00000
H5 H 0.36672 0.86974 0.38670 1.00000
H6 H 0.86974 0.36672 0.61330 1.00000
H7 H 0.36672 0.86974 0.11330 1.00000
H8 H 0.86974 0.36672 0.88670 1.00000
H9 H 0.85842 0.84089 0.64912 1.00000
H10 H 0.84089 0.85842 0.35088 1.00000
H11 H 0.85842 0.84089 0.85088 1.00000
H12 H 0.84089 0.85842 0.14912 1.00000
H13 H 0.14158 0.15911 0.35088 1.00000
H14 H 0.15911 0.14158 0.64912 1.00000
H15 H 0.14158 0.15911 0.14912 1.00000
H16 H 0.15911 0.14158 0.85088 1.00000
H17 H 0.72053 0.27947 0.43774 1.00000
H18 H 0.27947 0.72053 0.56226 1.00000
H19 H 0.72053 0.27947 0.06226 1.00000
H20 H 0.27947 0.72053 0.93774 1.00000
H21 H 0.86809 0.13191 0.51966 1.00000
H22 H 0.13191 0.86809 0.48034 1.00000
H23 H 0.86809 0.13191 0.98034 1.00000
H24 H 0.13191 0.86809 0.01966 1.00000
H25 H 0.70645 0.60187 0.75000 1.00000
H26 H 0.60187 0.70645 0.25000 1.00000
H27 H 0.29355 0.39813 0.25000 1.00000
H28 H 0.39813 0.29355 0.75000 1.00000
H29 H 0.62397 0.83085 0.75000 1.00000
H30 H 0.83085 0.62397 0.25000 1.00000
H31 H 0.37603 0.16915 0.25000 1.00000
H32 H 0.16915 0.37603 0.75000 1.00000
