Th6InTc2
Alexandria ALEXAlex-ID: agm005706190 · 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_1783_spg71
Th6In2Tc Th3In5 Th7Tc3
2023-07-09 18:55:01.618558
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706190).
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 agm005706190
data_agm005706190
_cell_length_a 8.72951
_cell_length_b 8.72951
_cell_length_c 8.72951
_cell_angle_alpha 101.63296
_cell_angle_beta 113.00786
_cell_angle_gamma 114.04797
_cell_volume 504.99393
_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
Th1 Th 0.52027 0.70380 0.81647 1.00000
Th2 Th 0.47973 0.29620 0.18353 1.00000
Th3 Th 0.11267 0.29620 0.81647 1.00000
Th4 Th 0.88733 0.70380 0.18353 1.00000
Th5 Th 0.79669 0.76037 0.55706 1.00000
Th6 Th 0.20331 0.23963 0.44294 1.00000
Th7 Th 0.20331 0.76037 0.96368 1.00000
Th8 Th 0.79669 0.23963 0.03632 1.00000
Th9 Th 0.69305 0.36051 0.66746 1.00000
Th10 Th 0.30695 0.63949 0.33254 1.00000
Th11 Th 0.30695 0.97440 0.66746 1.00000
Th12 Th 0.69305 0.02560 0.33254 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.36331 0.86331 1.00000
Tc2 Tc 0.50000 0.63669 0.13669 1.00000
Tc3 Tc 0.67145 1.00000 0.67145 1.00000
Tc4 Tc 0.32855 0.00000 0.32855 1.00000
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