Ta6Nb3Te2S3
Alexandria ALEXAlex-ID: agm003235161 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3D6_7_spg11
Nb3Te2 Ta3S2 Ta
2021-12-14 22:53:21.877287
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003235161).
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 agm003235161
data_agm003235161
_cell_length_a 3.43630
_cell_length_b 12.34093
_cell_length_c 13.76054
_cell_angle_alpha 68.11369
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 541.48615
_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
Ta1 Ta 0.25000 0.66605 0.72113 1.00000
Ta2 Ta 0.75000 0.33395 0.27887 1.00000
Ta3 Ta 0.25000 0.25381 0.80641 1.00000
Ta4 Ta 0.75000 0.74619 0.19359 1.00000
Ta5 Ta 0.25000 0.48132 0.59089 1.00000
Ta6 Ta 0.75000 0.51868 0.40911 1.00000
Ta7 Ta 0.25000 0.54434 0.23576 1.00000
Ta8 Ta 0.75000 0.45566 0.76424 1.00000
Ta9 Ta 0.25000 0.71521 0.36868 1.00000
Ta10 Ta 0.75000 0.28479 0.63132 1.00000
Ta11 Ta 0.25000 0.32285 0.45072 1.00000
Ta12 Ta 0.75000 0.67715 0.54928 1.00000
Nb1 Nb 0.25000 0.09409 0.41123 1.00000
Nb2 Nb 0.75000 0.90591 0.58877 1.00000
Nb3 Nb 0.25000 0.44604 0.93780 1.00000
Nb4 Nb 0.75000 0.55396 0.06220 1.00000
Nb5 Nb 0.25000 0.08059 0.65056 1.00000
Nb6 Nb 0.75000 0.91941 0.34944 1.00000
Te1 Te 0.25000 0.94158 0.16982 1.00000
Te2 Te 0.75000 0.05842 0.83018 1.00000
Te3 Te 0.25000 0.75452 0.02269 1.00000
Te4 Te 0.75000 0.24548 0.97731 1.00000
S1 S 0.25000 0.83834 0.48919 1.00000
S2 S 0.75000 0.16166 0.51081 1.00000
S3 S 0.25000 0.39144 0.13475 1.00000
S4 S 0.75000 0.60856 0.86525 1.00000
S5 S 0.25000 0.86272 0.73197 1.00000
S6 S 0.75000 0.13728 0.26803 1.00000
