TiInTe8Rh3
Alexandria ALEXAlex-ID: agm021888872 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D8_8_spg160
TiTe2 InTe5Rh3 InTe Te2Rh
2025-01-19 11:28:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021888872).
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 agm021888872
data_agm021888872
_cell_length_a 7.78219
_cell_length_b 7.78219
_cell_length_c 7.78219
_cell_angle_alpha 63.46900
_cell_angle_beta 63.46900
_cell_angle_gamma 63.46900
_cell_volume 358.83688
_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 0.40866 0.40866 0.40866 1.00000
In1 In 0.98163 0.98163 0.98163 1.00000
Te1 Te 0.13416 0.13416 0.13416 1.00000
Te2 Te 0.56347 0.14724 0.14724 1.00000
Te3 Te 0.14724 0.56347 0.14724 1.00000
Te4 Te 0.14724 0.14724 0.56347 1.00000
Te5 Te 0.60941 0.60941 0.60941 1.00000
Te6 Te 0.12549 0.63657 0.63657 1.00000
Te7 Te 0.63657 0.12549 0.63657 1.00000
Te8 Te 0.63657 0.63657 0.12549 1.00000
Rh1 Rh 0.86026 0.37373 0.37373 1.00000
Rh2 Rh 0.37373 0.86026 0.37373 1.00000
Rh3 Rh 0.37373 0.37373 0.86026 1.00000
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