B3H2Rh3
Alexandria ALEXAlex-ID: agm006417536 · 空间群: Pmma (#51)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_1705_spg51
BH9 H8Rh3 BRh
2024-02-26 17:16:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006417536).
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 agm006417536
data_agm006417536
_cell_length_a 3.32396
_cell_length_b 4.46319
_cell_length_c 10.39451
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 154.20755
_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
B1 B 0.50000 0.76017 0.88831 1.00000
B2 B 0.50000 0.23983 0.38831 1.00000
B3 B 0.50000 0.76017 0.61169 1.00000
B4 B 0.50000 0.23983 0.11169 1.00000
B5 B 0.50000 0.55506 0.75000 1.00000
B6 B 0.50000 0.44494 0.25000 1.00000
H1 H 0.00000 0.77696 0.35771 1.00000
H2 H 0.00000 0.22304 0.85771 1.00000
H3 H 0.00000 0.77696 0.14229 1.00000
H4 H 0.00000 0.22304 0.64229 1.00000
Rh1 Rh 0.50000 0.24422 0.91139 1.00000
Rh2 Rh 0.50000 0.75578 0.41139 1.00000
Rh3 Rh 0.50000 0.24422 0.58861 1.00000
Rh4 Rh 0.50000 0.75578 0.08861 1.00000
Rh5 Rh 0.00000 0.88500 0.75000 1.00000
Rh6 Rh 0.00000 0.11500 0.25000 1.00000
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