TmTiZn17
Alexandria ALEXAlex-ID: agm005752891 · 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
ABC17_0_spg160
Ti3Zn22 Tm2Zn17 Zn
2023-07-11 17:50:16.938873
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752891).
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 agm005752891
data_agm005752891
_cell_length_a 6.70519
_cell_length_b 6.70519
_cell_length_c 6.70519
_cell_angle_alpha 82.48735
_cell_angle_beta 82.48736
_cell_angle_gamma 82.48736
_cell_volume 294.32128
_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
Tm1 Tm 0.66544 0.66544 0.66544 1.00000
Ti1 Ti 0.32529 0.32529 0.32529 1.00000
Zn1 Zn 0.29969 0.00428 0.69497 1.00000
Zn2 Zn 0.69497 0.29969 0.00428 1.00000
Zn3 Zn 0.00428 0.69497 0.29969 1.00000
Zn4 Zn 0.29969 0.69497 0.00428 1.00000
Zn5 Zn 0.00428 0.29969 0.69497 1.00000
Zn6 Zn 0.69497 0.00428 0.29969 1.00000
Zn7 Zn 0.34865 0.86083 0.34865 1.00000
Zn8 Zn 0.34865 0.34865 0.86083 1.00000
Zn9 Zn 0.86083 0.34865 0.34865 1.00000
Zn10 Zn 0.63376 0.18565 0.63376 1.00000
Zn11 Zn 0.63376 0.63376 0.18565 1.00000
Zn12 Zn 0.18565 0.63376 0.63376 1.00000
Zn13 Zn 0.98789 0.51220 0.98789 1.00000
Zn14 Zn 0.98789 0.98789 0.51220 1.00000
Zn15 Zn 0.51220 0.98789 0.98789 1.00000
Zn16 Zn 0.90574 0.90574 0.90574 1.00000
Zn17 Zn 0.10637 0.10637 0.10637 1.00000
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