RbMnSiH6
Alexandria ALEXAlex-ID: agm007659856 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_648_spg1
Rb2SiH6 Mn3Si SiH20 MnSi
2024-02-08 07:26:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007659856).
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 agm007659856
data_agm007659856
_cell_length_a 4.13552
_cell_length_b 4.21417
_cell_length_c 6.05349
_cell_angle_alpha 92.83884
_cell_angle_beta 90.00961
_cell_angle_gamma 119.37722
_cell_volume 91.78367
_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 0.03882 0.07639 0.98784 1.00000
Mn1 Mn 0.67080 0.34195 0.48429 1.00000
Si1 Si 0.35800 0.71558 0.47604 1.00000
H1 H 0.84537 0.10646 0.40002 1.00000
H2 H 0.01258 0.55315 0.66353 1.00000
H3 H 0.54118 0.55344 0.66384 1.00000
H4 H 0.53801 0.07503 0.68938 1.00000
H5 H 0.26019 0.10772 0.40114 1.00000
H6 H 0.73500 0.47005 0.23383 1.00000
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