Ba5(HS)2
Alexandria ALEXAlex-ID: agm006513402 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
BaH2 Ba BaS
2024-02-27 04:00:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006513402).
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 agm006513402
data_agm006513402
_cell_length_a 11.48674
_cell_length_b 11.48674
_cell_length_c 11.48674
_cell_angle_alpha 143.00653
_cell_angle_beta 139.61645
_cell_angle_gamma 55.91457
_cell_volume 586.38785
_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 0.71581 0.71441 0.48107 1.00000
Ba2 Ba 0.28419 0.76526 0.99860 1.00000
Ba3 Ba 0.73334 0.21441 0.99860 1.00000
Ba4 Ba 0.26666 0.26526 0.48107 1.00000
Ba5 Ba 0.05879 0.08304 0.83372 1.00000
Ba6 Ba 0.94121 0.77493 0.02425 1.00000
Ba7 Ba 0.74932 0.58304 0.02425 1.00000
Ba8 Ba 0.25068 0.27493 0.83372 1.00000
Ba9 Ba 0.33817 0.68451 0.52268 1.00000
Ba10 Ba 0.66183 0.18451 0.34634 1.00000
H1 H 0.00000 0.97904 0.97904 1.00000
H2 H 0.50000 0.47904 0.97904 1.00000
H3 H 0.34052 0.31528 0.15579 1.00000
H4 H 0.65948 0.81528 0.97476 1.00000
S1 S 0.03421 0.60029 0.45344 1.00000
S2 S 0.96579 0.41924 0.56608 1.00000
S3 S 0.64685 0.10029 0.56608 1.00000
S4 S 0.35315 0.91924 0.45344 1.00000
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