SrNiH6Pt
Alexandria ALEXAlex-ID: agm007017728 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_646_spg12
SrH6Pt Ni
2024-01-28 04:18:58.792243
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017728).
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 agm007017728
data_agm007017728
_cell_length_a 6.24713
_cell_length_b 6.24713
_cell_length_c 6.24713
_cell_angle_alpha 125.89935
_cell_angle_beta 113.19414
_cell_angle_gamma 91.13390
_cell_volume 170.92979
_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
Sr1 Sr 0.14319 0.39319 0.75000 1.00000
Sr2 Sr 0.85681 0.60681 0.25000 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ni2 Ni 0.50000 0.50000 0.50000 1.00000
H1 H 0.17237 0.92237 0.25000 1.00000
H2 H 0.58139 0.33139 0.25000 1.00000
H3 H 0.56515 0.34795 0.66229 1.00000
H4 H 0.18566 0.90286 0.83771 1.00000
H5 H 0.56515 0.90286 0.21719 1.00000
H6 H 0.18566 0.34795 0.28281 1.00000
H7 H 0.82763 0.07763 0.75000 1.00000
H8 H 0.41861 0.66861 0.75000 1.00000
H9 H 0.43485 0.65205 0.33771 1.00000
H10 H 0.81434 0.09714 0.16229 1.00000
H11 H 0.43485 0.09714 0.78281 1.00000
H12 H 0.81434 0.65205 0.71719 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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