Ba6AsS3Cl2
Alexandria ALEXAlex-ID: agm004610331 · 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
AB2C3D6_175_spg12
Ba6S5Cl Ba2AsCl BaCl2 Ba
2022-06-29 22:33:19.817714
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004610331).
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 agm004610331
data_agm004610331
_cell_length_a 7.95808
_cell_length_b 7.95808
_cell_length_c 8.00926
_cell_angle_alpha 99.53401
_cell_angle_beta 99.53401
_cell_angle_gamma 119.99087
_cell_volume 414.52087
_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 0.91221 0.58911 0.73659 1.00000
Ba2 Ba 0.76437 0.76437 0.26212 1.00000
Ba3 Ba 0.08779 0.41089 0.26341 1.00000
Ba4 Ba 0.58911 0.91221 0.73659 1.00000
Ba5 Ba 0.23563 0.23563 0.73788 1.00000
Ba6 Ba 0.41089 0.08779 0.26341 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
S1 S 0.16792 0.83208 0.50000 1.00000
S2 S 0.83208 0.16792 0.50000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.33362 0.66638 0.00000 1.00000
Cl2 Cl 0.66638 0.33362 0.00000 1.00000
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