Nb2In2Sn2H
Alexandria ALEXAlex-ID: agm006569730 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_204_spg139
Nb6Sn2H3 NbSnH NbSn2 In
2024-03-01 21:18:52.190165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006569730).
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 agm006569730
data_agm006569730
_cell_length_a 7.91866
_cell_length_b 7.91866
_cell_length_c 7.91866
_cell_angle_alpha 147.97627
_cell_angle_beta 147.97627
_cell_angle_gamma 45.92040
_cell_volume 139.14663
_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
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.50000 1.00000
In1 In 0.15845 0.15845 0.00000 1.00000
In2 In 0.84155 0.84155 0.00000 1.00000
Sn1 Sn 0.35952 0.35952 0.00000 1.00000
Sn2 Sn 0.64048 0.64048 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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