AcSc(AlH4)2
Alexandria ALEXAlex-ID: agm007495553 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_323_spg148
AcAlH6 ScH2 Al
2025-05-27 06:27:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007495553).
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 agm007495553
data_agm007495553
_cell_length_a 7.57863
_cell_length_b 7.57863
_cell_length_c 7.57863
_cell_angle_alpha 34.34711
_cell_angle_beta 34.34711
_cell_angle_gamma 34.34711
_cell_volume 123.58336
_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
Ac1 Ac 0.50000 0.50000 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.27662 0.27662 0.27662 1.00000
Al2 Al 0.72338 0.72338 0.72338 1.00000
H1 H 0.18722 0.18722 0.18722 1.00000
H2 H 0.21465 0.90073 0.65667 1.00000
H3 H 0.81278 0.81278 0.81278 1.00000
H4 H 0.65667 0.21465 0.90073 1.00000
H5 H 0.34333 0.78535 0.09927 1.00000
H6 H 0.90073 0.65667 0.21465 1.00000
H7 H 0.09927 0.34333 0.78535 1.00000
H8 H 0.78535 0.09927 0.34333 1.00000
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