Sc6InRh2
Alexandria ALEXAlex-ID: agm005704185 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Sc50In3Rh13 Sc2In ScRh
2023-07-09 11:19:42.582454
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704185).
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 agm005704185
data_agm005704185
_cell_length_a 7.95700
_cell_length_b 7.95700
_cell_length_c 7.95700
_cell_angle_alpha 104.31629
_cell_angle_beta 111.65625
_cell_angle_gamma 112.56234
_cell_volume 385.46317
_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 0.52480 0.71131 0.81348 1.00000
Sc2 Sc 0.47520 0.28869 0.18652 1.00000
Sc3 Sc 0.10217 0.28869 0.81348 1.00000
Sc4 Sc 0.89783 0.71131 0.18652 1.00000
Sc5 Sc 0.79289 0.76084 0.55373 1.00000
Sc6 Sc 0.20711 0.23916 0.44627 1.00000
Sc7 Sc 0.20711 0.76084 0.96795 1.00000
Sc8 Sc 0.79289 0.23916 0.03205 1.00000
Sc9 Sc 0.70103 0.37384 0.67281 1.00000
Sc10 Sc 0.29897 0.62616 0.32719 1.00000
Sc11 Sc 0.29897 0.97178 0.67281 1.00000
Sc12 Sc 0.70103 0.02822 0.32719 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.50000 0.36283 0.86283 1.00000
Rh2 Rh 0.50000 0.63717 0.13717 1.00000
Rh3 Rh 0.66318 1.00000 0.66318 1.00000
Rh4 Rh 0.33682 0.00000 0.33682 1.00000
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