Ti(AlTe3)2
Alexandria ALEXAlex-ID: agm003499343 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_692_spg15
TiTe5 Al2Te3 TiTe2
2022-02-23 10:04:38.437468
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003499343).
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 agm003499343
data_agm003499343
_cell_length_a 7.55493
_cell_length_b 8.97117
_cell_length_c 8.97117
_cell_angle_alpha 87.57703
_cell_angle_beta 79.08979
_cell_angle_gamma 79.08979
_cell_volume 586.24006
_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
Ti1 Ti 0.25000 0.10278 0.89722 1.00000
Ti2 Ti 0.75000 0.89722 0.10278 1.00000
Al1 Al 0.18511 0.60050 0.77931 1.00000
Al2 Al 0.31489 0.22069 0.39950 1.00000
Al3 Al 0.81489 0.39950 0.22069 1.00000
Al4 Al 0.68511 0.77931 0.60050 1.00000
Te1 Te 0.40903 0.66605 0.52111 1.00000
Te2 Te 0.09097 0.47889 0.33395 1.00000
Te3 Te 0.59097 0.33395 0.47889 1.00000
Te4 Te 0.90903 0.52111 0.66605 1.00000
Te5 Te 0.80724 0.95851 0.38057 1.00000
Te6 Te 0.69276 0.61943 0.04149 1.00000
Te7 Te 0.19276 0.04149 0.61943 1.00000
Te8 Te 0.30724 0.38057 0.95851 1.00000
Te9 Te 0.12167 0.82060 0.97510 1.00000
Te10 Te 0.37833 0.02490 0.17940 1.00000
Te11 Te 0.87833 0.17940 0.02490 1.00000
Te12 Te 0.62167 0.97510 0.82060 1.00000
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