Rb2GaH7
Alexandria ALEXAlex-ID: agm006200929 · 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_696_spg12
RbH7 RbGaH4 RbH
2024-02-07 11:21:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200929).
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 agm006200929
data_agm006200929
_cell_length_a 5.05236
_cell_length_b 5.03780
_cell_length_c 8.00865
_cell_angle_alpha 108.14175
_cell_angle_beta 90.00727
_cell_angle_gamma 120.05379
_cell_volume 164.62051
_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
H1 H 0.14735 0.85331 0.10430 1.00000
H2 H 0.57633 0.71053 0.89925 1.00000
H3 H 0.54094 0.64094 0.79596 1.00000
H4 H 0.14592 0.33533 0.10250 1.00000
H5 H 0.44930 0.46210 0.53170 1.00000
H6 H 0.63091 0.33576 0.10270 1.00000
H7 H 0.88147 0.32193 0.81782 1.00000
Ga1 Ga 0.95201 0.46292 0.03387 1.00000
Rb1 Rb 0.19101 0.94053 0.74536 1.00000
Rb2 Rb 0.71715 0.99404 0.33471 1.00000
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