Ta(TiTe3)2
Alexandria ALEXAlex-ID: agm005755592 · 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_2392_spg12
TiTe2 TaTe2
2023-07-09 19:29:51.482470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755592).
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 agm005755592
data_agm005755592
_cell_length_a 3.74138
_cell_length_b 7.96325
_cell_length_c 9.57575
_cell_angle_alpha 111.83328
_cell_angle_beta 90.00017
_cell_angle_gamma 103.58661
_cell_volume 256.21032
_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 1.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.66655 0.33313 0.83401 1.00000
Ti2 Ti 0.33341 0.66689 0.16599 1.00000
Te1 Te 0.30505 0.61011 0.86184 1.00000
Te2 Te 0.69494 0.38991 0.13816 1.00000
Te3 Te 0.97187 0.94376 0.19272 1.00000
Te4 Te 0.64119 0.28237 0.52910 1.00000
Te5 Te 0.02812 0.05626 0.80728 1.00000
Te6 Te 0.35881 0.71763 0.47089 1.00000
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