Ba(H4S)2
Alexandria ALEXAlex-ID: agm006500517 · 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
AB2C8_1154_spg2
BaH2S H3S H2
2024-03-04 03:13:01.514963
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006500517).
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 agm006500517
data_agm006500517
_cell_length_a 4.49659
_cell_length_b 4.50529
_cell_length_c 8.80110
_cell_angle_alpha 83.46263
_cell_angle_beta 123.92555
_cell_angle_gamma 101.67721
_cell_volume 144.88186
_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
Ba1 Ba 0.50000 0.50000 0.00000 1.00000
H1 H 0.14044 0.41350 0.38070 1.00000
H2 H 0.99071 0.71474 0.61344 1.00000
H3 H 0.00349 0.89948 0.90781 1.00000
H4 H 0.39645 0.98565 0.35613 1.00000
H5 H 0.99651 0.10052 0.09219 1.00000
H6 H 0.00929 0.28526 0.38656 1.00000
H7 H 0.85956 0.58650 0.61930 1.00000
H8 H 0.60355 0.01435 0.64387 1.00000
S1 S 0.32971 0.88539 0.19659 1.00000
S2 S 0.67029 0.11461 0.80341 1.00000
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