RbPr2H7
Alexandria ALEXAlex-ID: agm006201807 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_564_spg12
PrH3 RbH
2023-12-02 10:01:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201807).
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 agm006201807
data_agm006201807
_cell_length_a 7.13008
_cell_length_b 5.92861
_cell_length_c 7.12943
_cell_angle_alpha 114.57190
_cell_angle_beta 31.57600
_cell_angle_gamma 114.57021
_cell_volume 142.31262
_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
Pr1 Pr 0.67124 0.02812 0.69473 1.00000
Pr2 Pr 0.27527 0.63220 0.29888 1.00000
H1 H 0.15570 0.81700 0.17933 1.00000
H2 H 0.81348 0.90743 0.83714 1.00000
H3 H 0.65185 0.58728 0.67550 1.00000
H4 H 0.13300 0.22682 0.15649 1.00000
H5 H 0.47326 0.79450 0.49680 1.00000
H6 H 0.29461 0.22999 0.31813 1.00000
H7 H 0.79077 0.45205 0.81433 1.00000
Rb1 Rb 0.97322 0.38200 0.99683 1.00000
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