Sc(BRh2)6
Alexandria ALEXAlex-ID: agm003684591 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_0_spg204
Sc3B2Rh9 B3Rh4 BRh2
2022-04-11 18:37:52.738528
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003684591).
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 agm003684591
data_agm003684591
_cell_length_a 6.67342
_cell_length_b 6.67342
_cell_length_c 6.67342
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 228.78241
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
B1 B 0.38260 0.50000 0.88260 1.00000
B2 B 0.61740 0.50000 0.11740 1.00000
B3 B 0.50000 0.88260 0.38260 1.00000
B4 B 0.50000 0.11740 0.61740 1.00000
B5 B 0.88260 0.38260 0.50000 1.00000
B6 B 0.11740 0.61740 0.50000 1.00000
Rh1 Rh 0.31066 0.12788 0.81723 1.00000
Rh2 Rh 0.31066 0.49343 0.18277 1.00000
Rh3 Rh 0.68934 0.50657 0.81723 1.00000
Rh4 Rh 0.68934 0.87212 0.18277 1.00000
Rh5 Rh 0.12788 0.81723 0.31066 1.00000
Rh6 Rh 0.49343 0.18277 0.31066 1.00000
Rh7 Rh 0.50657 0.81723 0.68934 1.00000
Rh8 Rh 0.87212 0.18277 0.68934 1.00000
Rh9 Rh 0.81723 0.31066 0.12788 1.00000
Rh10 Rh 0.18277 0.31066 0.49343 1.00000
Rh11 Rh 0.81723 0.68934 0.50657 1.00000
Rh12 Rh 0.18277 0.68934 0.87212 1.00000
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