Ac3Sn8Rh3
Alexandria ALEXAlex-ID: agm005686987 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_28_spg71
AcSn2Rh AcSn3Rh
2023-06-29 12:41:41.055961
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686987).
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 agm005686987
data_agm005686987
_cell_length_a 4.77132
_cell_length_b 9.55783
_cell_length_c 10.15981
_cell_angle_alpha 56.05646
_cell_angle_beta 76.41938
_cell_angle_gamma 75.54601
_cell_volume 369.56476
_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
Ac1 Ac 0.27112 0.76240 0.69537 1.00000
Ac2 Ac 0.72888 0.23760 0.30463 1.00000
Ac3 Ac 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.12264 0.18861 0.56611 1.00000
Sn2 Sn 0.87736 0.81139 0.43389 1.00000
Sn3 Sn 0.82339 0.45928 0.89395 1.00000
Sn4 Sn 0.17661 0.54072 0.10605 1.00000
Sn5 Sn 0.52805 0.63751 0.30640 1.00000
Sn6 Sn 0.47195 0.36249 0.69360 1.00000
Sn7 Sn 0.37266 0.00695 0.24773 1.00000
Sn8 Sn 0.62734 0.99305 0.75227 1.00000
Rh1 Rh 0.00000 0.50000 0.50000 1.00000
Rh2 Rh 0.65261 0.68479 0.01000 1.00000
Rh3 Rh 0.34739 0.31521 0.99000 1.00000
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