Th6Tc2Au
Alexandria ALEXAlex-ID: agm005703450 · 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_712_spg71
Th5Tc2Au Th
2023-07-09 18:42:00.964601
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703450).
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 agm005703450
data_agm005703450
_cell_length_a 8.64297
_cell_length_b 8.64297
_cell_length_c 8.64297
_cell_angle_alpha 101.02701
_cell_angle_beta 112.92432
_cell_angle_gamma 114.78492
_cell_volume 488.93441
_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 0.52211 0.70464 0.81746 1.00000
Th2 Th 0.47789 0.29536 0.18254 1.00000
Th3 Th 0.11282 0.29536 0.81746 1.00000
Th4 Th 0.88718 0.70464 0.18254 1.00000
Th5 Th 0.80426 0.76252 0.56678 1.00000
Th6 Th 0.19574 0.23748 0.43322 1.00000
Th7 Th 0.19574 0.76252 0.95825 1.00000
Th8 Th 0.80426 0.23748 0.04175 1.00000
Th9 Th 0.69558 0.36031 0.66473 1.00000
Th10 Th 0.30442 0.63969 0.33527 1.00000
Th11 Th 0.30442 0.96915 0.66473 1.00000
Th12 Th 0.69558 0.03085 0.33527 1.00000
Tc1 Tc 0.50000 0.36241 0.86241 1.00000
Tc2 Tc 0.50000 0.63759 0.13759 1.00000
Tc3 Tc 0.67171 0.00000 0.67171 1.00000
Tc4 Tc 0.32829 1.00000 0.32829 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.00000 0.00000 0.00000 1.00000
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