Sn2H5Rh2
Alexandria ALEXAlex-ID: agm006412971 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_205_spg46
SnH2Rh H2
2024-02-28 03:48:54.807423
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006412971).
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 agm006412971
data_agm006412971
_cell_length_a 7.52256
_cell_length_b 7.52256
_cell_length_c 7.52256
_cell_angle_alpha 147.25911
_cell_angle_beta 109.24397
_cell_angle_gamma 80.17053
_cell_volume 212.58652
_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
Sn1 Sn 0.07357 0.50000 0.57357 1.00000
Sn2 Sn 0.57357 0.00000 0.57357 1.00000
Sn3 Sn 0.59008 0.27314 0.36322 1.00000
Sn4 Sn 0.09008 0.72686 0.31694 1.00000
H1 H 0.36353 0.68660 0.84903 1.00000
H2 H 0.16244 0.31340 0.67693 1.00000
H3 H 0.86353 0.01450 0.67693 1.00000
H4 H 0.66244 0.98550 0.84903 1.00000
H5 H 0.00967 0.79542 0.06570 1.00000
H6 H 0.27029 0.20458 0.21425 1.00000
H7 H 0.50967 0.44396 0.21425 1.00000
H8 H 0.77029 0.55604 0.06570 1.00000
H9 H 0.28833 0.11830 0.90663 1.00000
H10 H 0.78833 0.88170 0.17003 1.00000
Rh1 Rh 0.33046 0.36465 0.94030 1.00000
Rh2 Rh 0.57565 0.63535 0.96581 1.00000
Rh3 Rh 0.83046 0.89016 0.96581 1.00000
Rh4 Rh 0.07565 0.10984 0.94030 1.00000
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