Sc2H7Au
Alexandria ALEXAlex-ID: agm006200977 · 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
AB2C7_269_spg1
ScH3 H6Au ScAu4
2023-12-04 21:02:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200977).
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 agm006200977
data_agm006200977
_cell_length_a 3.49378
_cell_length_b 8.15775
_cell_length_c 4.05125
_cell_angle_alpha 73.56208
_cell_angle_beta 51.65335
_cell_angle_gamma 69.77274
_cell_volume 84.60336
_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 0.80130 0.66279 0.77891 1.00000
Sc2 Sc 0.19870 0.33721 0.22109 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.25717 0.81964 0.24698 1.00000
H3 H 0.74364 0.17384 0.30971 1.00000
H4 H 0.25636 0.82616 0.69029 1.00000
H5 H 0.12802 0.59619 0.14721 1.00000
H6 H 0.87198 0.40381 0.85279 1.00000
H7 H 0.74283 0.18036 0.75303 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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