Ba5SrS6
Alexandria ALEXAlex-ID: agm003676833 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_83_spg12
SrS BaS
2022-04-10 03:54:37.278383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676833).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003676833
data_agm003676833
_cell_length_a 7.83006
_cell_length_b 7.83591
_cell_length_c 7.83525
_cell_angle_alpha 59.99720
_cell_angle_beta 80.39402
_cell_angle_gamma 70.50557
_cell_volume 392.45250
_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 0.16673 0.66654 1.00000
Ba2 Ba 0.00000 0.33331 0.33338 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Ba4 Ba 1.00000 0.66669 0.66662 1.00000
Ba5 Ba 0.50000 0.83327 0.33346 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
S1 S 0.75470 0.08173 0.32460 1.00000
S2 S 0.24530 0.59368 0.32460 1.00000
S3 S 0.24481 0.24288 0.00000 1.00000
S4 S 0.75519 0.75712 1.00000 1.00000
S5 S 0.75470 0.40632 0.67540 1.00000
S6 S 0.24530 0.91827 0.67540 1.00000
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