TaTe2
Alexandria ALEXAlex-ID: agm005238593 · 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
AB2_6144_spg12
TaTe2
2023-05-11 02:51:46.121112
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238593).
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 agm005238593
data_agm005238593
_cell_length_a 9.44925
_cell_length_b 9.44925
_cell_length_c 9.62581
_cell_angle_alpha 71.78073
_cell_angle_beta 71.78073
_cell_angle_gamma 70.83810
_cell_volume 749.72825
_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 0.30144 0.97859 0.71254 1.00000
Ta2 Ta 0.02141 0.69856 0.28746 1.00000
Ta3 Ta 0.69856 0.02141 0.28746 1.00000
Ta4 Ta 0.97859 0.30144 0.71254 1.00000
Ta5 Ta 0.36337 0.36337 0.28824 1.00000
Ta6 Ta 0.63663 0.63663 0.71176 1.00000
Ta7 Ta 0.69524 0.30476 0.00000 1.00000
Ta8 Ta 0.30476 0.69524 0.00000 1.00000
Ta9 Ta 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.37490 0.04270 0.38241 1.00000
Te2 Te 0.95730 0.62510 0.61759 1.00000
Te3 Te 0.62510 0.95730 0.61759 1.00000
Te4 Te 0.04270 0.37490 0.38241 1.00000
Te5 Te 0.29535 0.29535 0.61749 1.00000
Te6 Te 0.70465 0.70465 0.38251 1.00000
Te7 Te 0.31286 0.98984 0.98573 1.00000
Te8 Te 0.01016 0.68714 0.01427 1.00000
Te9 Te 0.68714 0.01016 0.01427 1.00000
Te10 Te 0.99239 0.99239 0.30619 1.00000
Te11 Te 0.00761 0.00761 0.69381 1.00000
Te12 Te 0.31983 0.66221 0.30456 1.00000
Te13 Te 0.33779 0.68017 0.69544 1.00000
Te14 Te 0.68017 0.33779 0.69544 1.00000
Te15 Te 0.66221 0.31983 0.30456 1.00000
Te16 Te 0.63316 0.63316 0.98864 1.00000
Te17 Te 0.36684 0.36684 0.01136 1.00000
Te18 Te 0.98984 0.31286 0.98573 1.00000
