Y6TlTc2
Alexandria ALEXAlex-ID: agm005697700 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_160_spg71
Y4TlTc Y3Tc YTc2
2023-07-10 15:22:25.579219
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697700).
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 agm005697700
data_agm005697700
_cell_length_a 8.58269
_cell_length_b 8.58269
_cell_length_c 8.58269
_cell_angle_alpha 105.20464
_cell_angle_beta 111.63406
_cell_angle_gamma 111.65739
_cell_volume 484.68054
_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
Y1 Y 0.52665 0.71687 0.80979 1.00000
Y2 Y 0.47335 0.28313 0.19021 1.00000
Y3 Y 0.09292 0.28313 0.80979 1.00000
Y4 Y 0.90708 0.71687 0.19021 1.00000
Y5 Y 0.78575 0.76471 0.55047 1.00000
Y6 Y 0.21425 0.23529 0.44953 1.00000
Y7 Y 0.21425 0.76471 0.97896 1.00000
Y8 Y 0.78575 0.23529 0.02104 1.00000
Y9 Y 0.70504 0.38752 0.68248 1.00000
Y10 Y 0.29496 0.61248 0.31752 1.00000
Y11 Y 0.29496 0.97744 0.68248 1.00000
Y12 Y 0.70504 0.02256 0.31752 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.38606 0.88606 1.00000
Tc2 Tc 0.50000 0.61394 0.11394 1.00000
Tc3 Tc 0.62785 0.00000 0.62785 1.00000
Tc4 Tc 0.37215 1.00000 0.37215 1.00000
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