Ba7LaRh3
Alexandria ALEXAlex-ID: agm005990433 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C7_334_spg8
Ba6Rh LaRh2 LaRh
2023-08-14 00:52:36.986130
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990433).
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 agm005990433
data_agm005990433
_cell_length_a 8.93251
_cell_length_b 8.89462
_cell_length_c 8.67771
_cell_angle_alpha 74.69475
_cell_angle_beta 59.02385
_cell_angle_gamma 59.85896
_cell_volume 511.18696
_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
Ba1 Ba 0.34841 0.91922 0.38397 1.00000
Ba2 Ba 0.28733 0.58565 0.83969 1.00000
Ba3 Ba 0.85268 0.91772 0.37693 1.00000
Ba4 Ba 0.28285 0.08074 0.84543 1.00000
Ba5 Ba 0.79098 0.08074 0.84543 1.00000
Ba6 Ba 0.34832 0.42795 0.36519 1.00000
Ba7 Ba 0.85853 0.42795 0.36519 1.00000
La1 La 0.81406 0.58314 0.78873 1.00000
Rh1 Rh 0.05401 0.27201 0.61997 1.00000
Rh2 Rh 0.58140 0.74372 0.61912 1.00000
Rh3 Rh 0.05576 0.74372 0.61912 1.00000
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