BaH3Rh
Alexandria ALEXAlex-ID: agm003068614 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1366_spg63
Ba2H6Rh Rh
2023-03-25 22:15:25.746300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003068614).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003068614
data_agm003068614
_cell_length_a 7.34675
_cell_length_b 7.34675
_cell_length_c 5.03524
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 149.42980
_cell_volume 138.22344
_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 0.07991 0.39654 0.25000 1.00000
H2 H 0.60346 0.92009 0.25000 1.00000
H3 H 0.39654 0.07991 0.75000 1.00000
H4 H 0.92009 0.60346 0.75000 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
H6 H 0.00000 0.00000 0.50000 1.00000
Rh1 Rh 0.42828 0.57172 0.25000 1.00000
Rh2 Rh 0.57172 0.42828 0.75000 1.00000
Ba1 Ba 0.15056 0.84944 0.25000 1.00000
Ba2 Ba 0.84944 0.15056 0.75000 1.00000
