Ca3SmRh8
Alexandria ALEXAlex-ID: agm005990800 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
CaSmRh4 CaRh2
2023-09-07 18:57:09.257781
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990800).
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 agm005990800
data_agm005990800
_cell_length_a 5.35563
_cell_length_b 5.35563
_cell_length_c 9.30894
_cell_angle_alpha 73.28205
_cell_angle_beta 73.28205
_cell_angle_gamma 60.00000
_cell_volume 218.10564
_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
Ca1 Ca 0.37476 0.37476 0.87572 1.00000
Ca2 Ca 0.00187 0.00187 0.99440 1.00000
Ca3 Ca 0.49798 0.49798 0.50607 1.00000
Sm1 Sm 0.87524 0.87524 0.37429 1.00000
Rh1 Rh 0.93652 0.43748 0.18851 1.00000
Rh2 Rh 0.43868 0.93753 0.68626 1.00000
Rh3 Rh 0.43748 0.43748 0.18851 1.00000
Rh4 Rh 0.93753 0.93753 0.68626 1.00000
Rh5 Rh 0.18739 0.18739 0.43783 1.00000
Rh6 Rh 0.68754 0.68754 0.93739 1.00000
Rh7 Rh 0.43748 0.93652 0.18851 1.00000
Rh8 Rh 0.93753 0.43868 0.68626 1.00000
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