AlH3Se
Alexandria ALEXAlex-ID: agm007612445 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_628_spg12
AlH5Se AlH3 Al2Se3
2024-02-08 01:02:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007612445).
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 agm007612445
data_agm007612445
_cell_length_a 5.79012
_cell_length_b 5.87722
_cell_length_c 5.65237
_cell_angle_alpha 109.23807
_cell_angle_beta 108.50731
_cell_angle_gamma 111.90912
_cell_volume 145.65174
_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
Al1 Al 0.89347 0.98663 0.05699 1.00000
Al2 Al 0.33593 0.42903 0.94153 1.00000
H1 H 0.04120 0.24685 0.97736 1.00000
H2 H 0.56299 0.76921 0.02204 1.00000
H3 H 0.09672 0.86952 0.13833 1.00000
H4 H 0.70792 0.15778 0.49959 1.00000
H5 H 0.45830 0.23093 0.86019 1.00000
H6 H 0.37955 0.78531 0.49978 1.00000
Se1 Se 0.56399 0.66237 0.49954 1.00000
Se2 Se 0.95788 0.36133 0.49968 1.00000
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