RbSc2H7
Alexandria ALEXAlex-ID: agm006201638 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_959_spg2
ScH3 RbH
2023-12-05 09:58:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201638).
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
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# CIF generated by HEAS from Alexandria entry agm006201638
data_agm006201638
_cell_length_a 3.41719
_cell_length_b 3.41907
_cell_length_c 11.28728
_cell_angle_alpha 98.76893
_cell_angle_beta 63.18284
_cell_angle_gamma 120.05489
_cell_volume 101.40666
_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
Sc1 Sc 0.13039 0.54749 0.62263 1.00000
Sc2 Sc 0.96665 0.31355 0.31989 1.00000
H1 H 0.32023 0.98423 0.30748 1.00000
H2 H 0.78814 0.87913 0.62826 1.00000
H3 H 0.33736 0.18942 0.69906 1.00000
H4 H 0.84544 0.68903 0.19163 1.00000
H5 H 0.64467 0.25025 0.51391 1.00000
H6 H 0.50089 0.62073 0.39966 1.00000
H7 H 0.80718 0.48284 0.81769 1.00000
Rb1 Rb 0.89143 0.10072 0.96795 1.00000
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