Rb2P3H7
Alexandria ALEXAlex-ID: agm011136830 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_456_spg1
RbPH2 PH3
2024-02-19 13:03:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011136830).
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 agm011136830
data_agm011136830
_cell_length_a 5.82638
_cell_length_b 5.85817
_cell_length_c 7.14334
_cell_angle_alpha 87.07072
_cell_angle_beta 103.76885
_cell_angle_gamma 107.52356
_cell_volume 225.76435
_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 0.10540 0.00053 0.69499 1.00000
Rb2 Rb 0.48957 0.62198 0.19274 1.00000
P1 P 0.73598 0.35675 0.82958 1.00000
P2 P 0.51481 0.58791 0.69735 1.00000
P3 P 0.11989 0.02391 0.20280 1.00000
H1 H 0.77699 0.38156 0.03446 1.00000
H2 H 0.64253 0.80440 0.81149 1.00000
H3 H 0.02861 0.78246 0.12684 1.00000
H4 H 0.85582 0.29392 0.37648 1.00000
H5 H 0.99070 0.48304 0.83075 1.00000
H6 H 0.31879 0.97195 0.34338 1.00000
H7 H 0.81440 0.35259 0.44948 1.00000
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