Sc2B2H7
Alexandria ALEXAlex-ID: agm006344155 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_1685_spg2
ScB2 Sc(BH4)3 ScH2
2024-02-24 16:34:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006344155).
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 agm006344155
data_agm006344155
_cell_length_a 3.40337
_cell_length_b 6.00870
_cell_length_c 5.60360
_cell_angle_alpha 114.33405
_cell_angle_beta 72.71939
_cell_angle_gamma 105.49697
_cell_volume 98.30882
_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 0.60591 0.80766 0.11650 1.00000
Sc2 Sc 0.39409 0.19234 0.88350 1.00000
B1 B 0.07116 0.49261 0.84414 1.00000
B2 B 0.92884 0.50739 0.15586 1.00000
H1 H 0.13404 0.66805 0.77108 1.00000
H2 H 0.18695 0.01382 0.15157 1.00000
H3 H 0.86596 0.33195 0.22892 1.00000
H4 H 0.81305 0.98618 0.84843 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.89080 0.70099 0.35090 1.00000
H7 H 0.10920 0.29901 0.64910 1.00000
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