Zr5Sn2H
Alexandria ALEXAlex-ID: agm003469799 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_509_spg107
Zr5Sn3 Zr ZrH2
2022-05-02 16:06:57.899248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003469799).
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 agm003469799
data_agm003469799
_cell_length_a 6.42049
_cell_length_b 6.42047
_cell_length_c 6.14793
_cell_angle_alpha 121.47631
_cell_angle_beta 121.47603
_cell_angle_gamma 89.99865
_cell_volume 170.90227
_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
Zr1 Zr 0.75085 0.25420 0.00504 1.00000
Zr2 Zr 0.25418 0.25418 0.00502 1.00000
Zr3 Zr 0.75085 0.75085 0.00505 1.00000
Zr4 Zr 0.25420 0.75084 0.00504 1.00000
Zr5 Zr 0.75216 0.75216 0.50433 1.00000
Sn1 Sn 0.25141 0.75139 0.50280 1.00000
Sn2 Sn 0.75139 0.25141 0.50280 1.00000
H1 H 0.01197 0.01196 0.02394 1.00000
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