Ba2YGeS5
Alexandria ALEXAlex-ID: agm005149245 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Ba(YS2)2 Ba2GeS4 Ge
2023-01-19 13:53:01.911384
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149245).
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 agm005149245
data_agm005149245
_cell_length_a 4.31098
_cell_length_b 9.23744
_cell_length_c 12.77622
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.49396
_cell_volume 494.73494
_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 0.87256 0.74512 0.82937 1.00000
Ba2 Ba 0.11992 0.23984 0.68634 1.00000
Ba3 Ba 0.12744 0.25488 0.32937 1.00000
Ba4 Ba 0.88008 0.76016 0.18634 1.00000
Y1 Y 0.79712 0.59425 0.52808 1.00000
Y2 Y 0.20288 0.40575 0.02808 1.00000
Ge1 Ge 0.55466 0.10932 0.93668 1.00000
Ge2 Ge 0.44534 0.89068 0.43668 1.00000
S1 S 0.34838 0.69677 0.00938 1.00000
S2 S 0.68157 0.36314 0.87993 1.00000
S3 S 0.49976 0.99951 0.77647 1.00000
S4 S 0.29937 0.59875 0.66356 1.00000
S5 S 0.95766 0.91532 0.51415 1.00000
S6 S 0.65162 0.30323 0.50938 1.00000
S7 S 0.31843 0.63686 0.37993 1.00000
S8 S 0.50024 0.00049 0.27647 1.00000
S9 S 0.70063 0.40125 0.16356 1.00000
S10 S 0.04234 0.08468 0.01415 1.00000
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