Tc2Sn2H5
Alexandria ALEXAlex-ID: agm007293145 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_795_spg2
Tc4H3 SnH2 Sn
2024-03-15 20:10:03.846094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007293145).
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 agm007293145
data_agm007293145
_cell_length_a 4.98591
_cell_length_b 4.92133
_cell_length_c 5.02867
_cell_angle_alpha 97.08384
_cell_angle_beta 106.88907
_cell_angle_gamma 109.75100
_cell_volume 107.70871
_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
Tc1 Tc 0.76680 0.63091 0.00750 1.00000
Tc2 Tc 0.23320 0.36909 0.99250 1.00000
Sn1 Sn 0.30573 0.15617 0.47697 1.00000
Sn2 Sn 0.69427 0.84383 0.52303 1.00000
H1 H 0.93103 0.47179 0.78608 1.00000
H2 H 0.06897 0.52821 0.21392 1.00000
H3 H 0.43936 0.73487 0.94465 1.00000
H4 H 0.56064 0.26513 0.05535 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
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