Sc(SiH4)2
Alexandria ALEXAlex-ID: agm006533332 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_1215_spg2
SiH4 ScH3 Si
2024-08-08 00:43:12.517365
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006533332).
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 agm006533332
data_agm006533332
_cell_length_a 5.60997
_cell_length_b 5.60997
_cell_length_c 5.60997
_cell_angle_alpha 123.75719
_cell_angle_beta 148.18803
_cell_angle_gamma 66.08022
_cell_volume 76.47432
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.33949 0.33949 0.00000 1.00000
Si2 Si 0.66051 0.66051 0.00000 1.00000
H1 H 0.84404 0.15511 0.31107 1.00000
H2 H 0.15596 0.46704 0.31107 1.00000
H3 H 0.35872 0.85872 0.50000 1.00000
H4 H 0.50000 0.69291 0.19291 1.00000
H5 H 0.64128 0.14128 0.50000 1.00000
H6 H 0.84404 0.53296 0.68893 1.00000
H7 H 0.15596 0.84489 0.68893 1.00000
H8 H 0.50000 0.30709 0.80709 1.00000
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