ScB2H7
Alexandria ALEXAlex-ID: agm006197831 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_812_spg8
ScB2 Sc(BH4)3 ScH2
2023-10-18 02:09:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197831).
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 agm006197831
data_agm006197831
_cell_length_a 7.01681
_cell_length_b 6.97173
_cell_length_c 6.04987
_cell_angle_alpha 145.58213
_cell_angle_beta 34.21514
_cell_angle_gamma 147.18607
_cell_volume 81.57055
_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 0.95604 0.37328 0.07232 1.00000
H1 H 0.07666 0.74375 0.04198 1.00000
H2 H 0.62353 0.70561 0.75209 1.00000
H3 H 0.30540 0.51418 0.15946 1.00000
H4 H 0.15226 0.26386 0.48690 1.00000
H5 H 0.80544 0.01179 0.15742 1.00000
H6 H 0.59690 0.18922 0.96709 1.00000
H7 H 0.80230 0.51203 0.66022 1.00000
B1 B 0.27996 0.05722 0.24180 1.00000
B2 B 0.63389 0.68645 0.92887 1.00000
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