Sr5Sn5H2
Alexandria ALEXAlex-ID: agm006353587 · 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
A2B5C5_0_spg12
Sr3Sn5 SrSn SrH2
2024-02-24 06:17:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006353587).
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 agm006353587
data_agm006353587
_cell_length_a 7.02489
_cell_length_b 7.02489
_cell_length_c 12.50444
_cell_angle_alpha 67.71892
_cell_angle_beta 67.71892
_cell_angle_gamma 38.93427
_cell_volume 355.05449
_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
Sr1 Sr 0.12888 0.12888 0.65555 1.00000
Sr2 Sr 0.62989 0.62989 0.16350 1.00000
Sr3 Sr 0.37011 0.37011 0.83650 1.00000
Sr4 Sr 0.87112 0.87112 0.34445 1.00000
Sr5 Sr 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.50000 0.50000 0.50000 1.00000
Sn2 Sn 0.66964 0.66964 0.84642 1.00000
Sn3 Sn 0.84627 0.84627 0.62179 1.00000
Sn4 Sn 0.15373 0.15373 0.37821 1.00000
Sn5 Sn 0.33036 0.33036 0.15358 1.00000
H1 H 0.04668 0.04668 0.16997 1.00000
H2 H 0.95332 0.95332 0.83003 1.00000
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