Re2H7S
Alexandria ALEXAlex-ID: agm006199700 · 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_860_spg2
H3S Re8H H2
2023-12-12 13:37:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199700).
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 agm006199700
data_agm006199700
_cell_length_a 5.95984
_cell_length_b 6.01859
_cell_length_c 5.45196
_cell_angle_alpha 125.82465
_cell_angle_beta 55.99809
_cell_angle_gamma 136.72871
_cell_volume 105.52730
_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
H1 H 0.85097 0.85649 0.33579 1.00000
H2 H 0.02620 0.75540 0.65642 1.00000
H3 H 0.42686 0.20343 0.66721 1.00000
H4 H 0.00951 0.12364 0.07525 1.00000
H5 H 0.47386 0.85915 0.49739 1.00000
H6 H 0.41594 0.43709 0.33213 1.00000
H7 H 0.73991 0.38968 0.91765 1.00000
S1 S 0.39404 0.77273 0.99227 1.00000
Re1 Re 0.27166 0.00112 0.89977 1.00000
Re2 Re 0.62345 0.65866 0.09430 1.00000
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