Sn3H12W
Alexandria ALEXAlex-ID: agm079266341 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_1032_spg1
SnH2 H2 W
2025-05-29 00:29:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079266341).
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 agm079266341
data_agm079266341
_cell_length_a 7.24608
_cell_length_b 5.26336
_cell_length_c 7.88959
_cell_angle_alpha 106.28599
_cell_angle_beta 121.06019
_cell_angle_gamma 105.70114
_cell_volume 213.53676
_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 0.59397 0.96665 0.53606 1.00000
Sn2 Sn 0.58449 0.67254 0.83001 1.00000
Sn3 Sn 0.11029 0.38075 0.28941 1.00000
H1 H 0.97467 0.96957 0.62954 1.00000
H2 H 0.17648 0.84879 0.08247 1.00000
H3 H 0.54964 0.25314 0.70818 1.00000
H4 H 0.13876 0.03844 0.72423 1.00000
H5 H 0.21693 0.83331 0.87173 1.00000
H6 H 0.05918 0.34029 0.90910 1.00000
H7 H 0.38276 0.26215 0.15694 1.00000
H8 H 0.92816 0.55634 0.22309 1.00000
H9 H 0.00935 0.76737 0.02180 1.00000
H10 H 0.99771 0.17833 0.38964 1.00000
H11 H 0.36863 0.31035 0.05348 1.00000
H12 H 0.85681 0.62057 0.67552 1.00000
W1 W 0.05217 0.00143 0.89880 1.00000
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