Y3TaS6
Alexandria ALEXAlex-ID: agm003574367 · 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
AB3C6_331_spg36
Ta5S8 Ta3S2 Y2S3
2022-04-02 10:26:59.336334
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003574367).
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 agm003574367
data_agm003574367
_cell_length_a 6.51066
_cell_length_b 8.51783
_cell_length_c 8.51783
_cell_angle_alpha 101.37100
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 463.09892
_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
Y1 Y 0.47875 0.91363 0.73126 1.00000
Y2 Y 0.97875 0.73126 0.91363 1.00000
Y3 Y 0.39091 0.40575 0.59425 1.00000
Y4 Y 0.89091 0.59425 0.40575 1.00000
Y5 Y 0.97875 0.08637 0.26874 1.00000
Y6 Y 0.47875 0.26874 0.08637 1.00000
Ta1 Ta 0.02457 0.18857 0.81143 1.00000
Ta2 Ta 0.52457 0.81143 0.18857 1.00000
S1 S 0.18493 0.69324 0.62937 1.00000
S2 S 0.68493 0.62937 0.69324 1.00000
S3 S 0.19557 0.42902 0.89996 1.00000
S4 S 0.69557 0.89996 0.42902 1.00000
S5 S 0.18044 0.02432 0.97568 1.00000
S6 S 0.67094 0.22159 0.77841 1.00000
S7 S 0.17094 0.77841 0.22159 1.00000
S8 S 0.68044 0.97568 0.02432 1.00000
S9 S 0.19557 0.10004 0.57098 1.00000
S10 S 0.69557 0.57098 0.10004 1.00000
S11 S 0.18493 0.37063 0.30676 1.00000
S12 S 0.68493 0.30676 0.37063 1.00000
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