Ta2Te6Mo
Alexandria ALEXAlex-ID: agm005757490 · 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_1810_spg12
TaTe2 Te2Mo
2023-07-08 19:06:21.981105
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757490).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005757490
data_agm005757490
_cell_length_a 3.65569
_cell_length_b 8.37777
_cell_length_c 9.26425
_cell_angle_alpha 113.47215
_cell_angle_beta 101.37918
_cell_angle_gamma 90.00000
_cell_volume 254.16255
_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 0.85693 0.72528 0.71386 1.00000
Ta2 Ta 0.14307 0.27472 0.28614 1.00000
Te1 Te 0.33405 0.94540 0.66811 1.00000
Te2 Te 0.99166 0.24763 0.98331 1.00000
Te3 Te 0.67896 0.55535 0.35793 1.00000
Te4 Te 0.00834 0.75237 0.01669 1.00000
Te5 Te 0.66595 0.05460 0.33189 1.00000
Te6 Te 0.32104 0.44465 0.64207 1.00000
Mo1 Mo 0.50000 0.00000 0.00000 1.00000
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