Li3(ScH4)2
Alexandria ALEXAlex-ID: agm006354550 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_998_spg12
ScH3 ScH2 LiH
2023-12-27 02:40:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006354550).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006354550
data_agm006354550
_cell_length_a 3.76060
_cell_length_b 3.76078
_cell_length_c 9.28441
_cell_angle_alpha 101.50608
_cell_angle_beta 101.50216
_cell_angle_gamma 90.16264
_cell_volume 125.96055
_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 0.59872 0.59878 0.19178 1.00000
Sc2 Sc 0.40128 0.40122 0.80822 1.00000
H1 H 0.68743 0.68744 0.99862 1.00000
H2 H 0.31257 0.31256 0.00138 1.00000
H3 H 0.13080 0.63654 0.25614 1.00000
H4 H 0.63631 0.13088 0.25615 1.00000
H5 H 0.71189 0.71226 0.41045 1.00000
H6 H 0.36369 0.86912 0.74385 1.00000
H7 H 0.86920 0.36346 0.74386 1.00000
H8 H 0.28811 0.28774 0.58955 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.81522 0.81570 0.61257 1.00000
Li3 Li 0.18478 0.18430 0.38743 1.00000
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