Hf3Sn5I
Alexandria ALEXAlex-ID: agm072780967 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1064_spg191
HfI4 HfSn2 Hf5Sn4
2025-02-17 18:26:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072780967).
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 agm072780967
data_agm072780967
_cell_length_a 6.03135
_cell_length_b 6.03135
_cell_length_c 7.85322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 247.40471
_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
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
Hf3 Hf 0.00000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.50000 1.00000
Sn2 Sn 0.66667 0.33333 0.81676 1.00000
Sn3 Sn 0.33333 0.66667 0.18324 1.00000
Sn4 Sn 0.33333 0.66667 0.81676 1.00000
Sn5 Sn 0.66667 0.33333 0.18324 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
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