RbSc(ZnH4)2
Alexandria ALEXAlex-ID: agm007441574 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_757_spg148
RbZn2H5 ScH3
2024-02-09 09:53:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007441574).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007441574
data_agm007441574
_cell_length_a 5.15663
_cell_length_b 5.15663
_cell_length_c 7.07153
_cell_angle_alpha 68.14028
_cell_angle_beta 68.14028
_cell_angle_gamma 59.05761
_cell_volume 145.76532
_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 0.44011 0.55989 0.50000 1.00000
Sc1 Sc 0.87591 0.12409 0.00000 1.00000
Zn1 Zn 0.65878 0.77279 0.83952 1.00000
Zn2 Zn 0.22721 0.34122 0.16048 1.00000
H1 H 0.46398 0.32926 0.92573 1.00000
H2 H 0.88607 0.94651 0.77742 1.00000
H3 H 0.31366 0.99710 0.79094 1.00000
H4 H 0.67074 0.53602 0.07427 1.00000
H5 H 0.53748 0.12811 0.27459 1.00000
H6 H 0.05349 0.11393 0.22258 1.00000
H7 H 0.00290 0.68634 0.20906 1.00000
H8 H 0.87189 0.46252 0.72541 1.00000
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