Ba2B2PbS6
Alexandria ALEXAlex-ID: agm004577982 · 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
AB2C2D6_0_spg12
Ba7B4S13 Ba(BS2)2 PbS
2022-06-23 06:00:59.967235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577982).
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 agm004577982
data_agm004577982
_cell_length_a 6.59932
_cell_length_b 6.69216
_cell_length_c 8.30788
_cell_angle_alpha 113.98731
_cell_angle_beta 90.00000
_cell_angle_gamma 119.54210
_cell_volume 282.21274
_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 0.70553 0.41107 0.20915 1.00000
Ba2 Ba 0.29447 0.58893 0.79085 1.00000
B1 B 0.96098 0.92196 0.75612 1.00000
B2 B 0.03902 0.07804 0.24388 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
S1 S 0.78401 0.56802 0.64745 1.00000
S2 S 0.18539 0.89621 0.18816 1.00000
S3 S 0.28918 0.10379 0.81184 1.00000
S4 S 0.81461 0.10379 0.81184 1.00000
S5 S 0.71082 0.89621 0.18816 1.00000
S6 S 0.21599 0.43198 0.35255 1.00000
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