TiSn(H4Pt)2
Alexandria ALEXAlex-ID: agm007476149 · 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
ABC2D8_712_spg2
TiH2 SnPt H2 TiPt3
2025-05-28 04:21:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007476149).
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 agm007476149
data_agm007476149
_cell_length_a 4.49572
_cell_length_b 4.46655
_cell_length_c 7.29227
_cell_angle_alpha 88.15974
_cell_angle_beta 76.68162
_cell_angle_gamma 115.73480
_cell_volume 126.89296
_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
Ti1 Ti 0.52970 0.98695 0.42885 1.00000
Sn1 Sn 0.97599 0.19186 0.03590 1.00000
H1 H 0.97907 0.95029 0.41622 1.00000
H2 H 0.66234 0.93809 0.68594 1.00000
H3 H 0.28620 0.09722 0.63417 1.00000
H4 H 0.40837 0.89879 0.17721 1.00000
H5 H 0.36312 0.66464 0.66383 1.00000
H6 H 0.54317 0.43651 0.32241 1.00000
H7 H 0.77348 0.45212 0.75591 1.00000
H8 H 0.98965 0.41794 0.44842 1.00000
Pt1 Pt 0.01993 0.29009 0.67088 1.00000
Pt2 Pt 0.96898 0.67549 0.26026 1.00000
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