SrAl2H6Se
Alexandria ALEXAlex-ID: agm007471829 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2550_spg15
AlH3 SrSe
2024-03-26 05:04:01.371252
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007471829).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007471829
data_agm007471829
_cell_length_a 6.90291
_cell_length_b 6.90291
_cell_length_c 5.64251
_cell_angle_alpha 75.23090
_cell_angle_beta 75.23090
_cell_angle_gamma 70.28545
_cell_volume 240.49319
_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 0.29224 0.70776 0.25000 1.00000
Sr2 Sr 0.70776 0.29224 0.75000 1.00000
Al1 Al 0.13484 0.32030 0.10859 1.00000
Al2 Al 0.67970 0.86516 0.39141 1.00000
Al3 Al 0.86516 0.67970 0.89141 1.00000
Al4 Al 0.32030 0.13484 0.60859 1.00000
H1 H 0.56563 0.95756 0.67906 1.00000
H2 H 0.04244 0.43437 0.82094 1.00000
H3 H 0.43437 0.04244 0.32094 1.00000
H4 H 0.95756 0.56563 0.17906 1.00000
H5 H 0.28788 0.12004 0.94540 1.00000
H6 H 0.87996 0.71212 0.55460 1.00000
H7 H 0.71212 0.87996 0.05460 1.00000
H8 H 0.12004 0.28788 0.44540 1.00000
H9 H 0.40873 0.34345 0.55241 1.00000
H10 H 0.65655 0.59127 0.94759 1.00000
H11 H 0.59127 0.65655 0.44759 1.00000
H12 H 0.34345 0.40873 0.05241 1.00000
Se1 Se 0.85108 0.14892 0.25000 1.00000
Se2 Se 0.14892 0.85108 0.75000 1.00000
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