Ta2ZnS6
Alexandria ALEXAlex-ID: agm002238121 · 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
AB2C6_101_spg12
TaS3 ZnS TaS2
2023-03-26 22:56:18.686493
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002238121).
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 agm002238121
data_agm002238121
_cell_length_a 3.26418
_cell_length_b 7.04831
_cell_length_c 9.37900
_cell_angle_alpha 79.08051
_cell_angle_beta 80.01877
_cell_angle_gamma 76.63178
_cell_volume 204.23096
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
S1 S 0.66821 0.19196 0.47172 1.00000
S2 S 0.03210 0.17481 0.76226 1.00000
S3 S 0.96790 0.82519 0.23774 1.00000
S4 S 0.33179 0.80804 0.52828 1.00000
S5 S 0.78377 0.29084 0.13988 1.00000
S6 S 0.21623 0.70916 0.86012 1.00000
Ta1 Ta 0.30977 0.08414 0.29536 1.00000
Ta2 Ta 0.69023 0.91586 0.70464 1.00000
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