InSn(H3Pt)2
Alexandria ALEXAlex-ID: agm008024237 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_3312_spg63
InSnPt2 H2
2025-05-29 18:28:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008024237).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm008024237
data_agm008024237
_cell_length_a 4.72594
_cell_length_b 9.28358
_cell_length_c 7.94521
_cell_angle_alpha 107.40931
_cell_angle_beta 89.72748
_cell_angle_gamma 120.92378
_cell_volume 280.56936
_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
In1 In 0.57396 0.32433 0.67498 1.00000
In2 In 0.42603 0.67566 0.32501 1.00000
Sn1 Sn 0.65929 0.91101 0.08404 1.00000
Sn2 Sn 0.34074 0.08900 0.91596 1.00000
H1 H 0.33943 0.36146 0.03691 1.00000
H2 H 0.49123 0.96270 0.64123 1.00000
H3 H 0.66056 0.63853 0.96309 1.00000
H4 H 0.50873 0.03728 0.35876 1.00000
H5 H 0.34073 0.34069 0.34032 1.00000
H6 H 0.15825 0.65972 0.66015 1.00000
H7 H 0.65929 0.65933 0.65967 1.00000
H8 H 0.84177 0.34027 0.33986 1.00000
H9 H 0.89137 0.36024 0.03514 1.00000
H10 H 0.93915 0.96198 0.64081 1.00000
H11 H 0.10861 0.63977 0.96486 1.00000
H12 H 0.06084 0.03804 0.35920 1.00000
Pt1 Pt 0.41711 0.16794 0.31346 1.00000
Pt2 Pt 0.93333 0.68564 0.83354 1.00000
Pt3 Pt 0.58290 0.83205 0.68653 1.00000
Pt4 Pt 0.06668 0.31436 0.16646 1.00000
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