LaBi(H3Rh)2
Alexandria ALEXAlex-ID: agm004946752 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1205_spg15
LaH6Rh BiRh
2022-07-23 14:23:58.267421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946752).
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 agm004946752
data_agm004946752
_cell_length_a 7.27735
_cell_length_b 7.27735
_cell_length_c 4.67156
_cell_angle_alpha 86.33304
_cell_angle_beta 86.33304
_cell_angle_gamma 111.99880
_cell_volume 227.88649
_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
La1 La 0.16462 0.83538 0.25000 1.00000
La2 La 0.83538 0.16462 0.75000 1.00000
Bi1 Bi 0.60938 0.39062 0.25000 1.00000
Bi2 Bi 0.39062 0.60938 0.75000 1.00000
H1 H 0.95652 0.30817 0.19708 1.00000
H2 H 0.69183 0.04348 0.30292 1.00000
H3 H 0.04348 0.69183 0.80292 1.00000
H4 H 0.30817 0.95652 0.69708 1.00000
H5 H 0.14922 0.14560 0.00768 1.00000
H6 H 0.85440 0.85078 0.49232 1.00000
H7 H 0.85078 0.85440 0.99232 1.00000
H8 H 0.14560 0.14922 0.50768 1.00000
H9 H 0.12931 0.48450 0.45162 1.00000
H10 H 0.51550 0.87069 0.04838 1.00000
H11 H 0.87069 0.51550 0.54838 1.00000
H12 H 0.48450 0.12931 0.95162 1.00000
Rh1 Rh 0.34195 0.18872 0.73756 1.00000
Rh2 Rh 0.81128 0.65805 0.76244 1.00000
Rh3 Rh 0.65805 0.81128 0.26244 1.00000
Rh4 Rh 0.18872 0.34195 0.23756 1.00000
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