Th(H3Au)2
Alexandria ALEXAlex-ID: agm097948674 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_133_spg12
H6Au Th4H15 Th14Au51
2025-04-29 17:21:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097948674).
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 agm097948674
data_agm097948674
_cell_length_a 4.02250
_cell_length_b 5.15638
_cell_length_c 5.35668
_cell_angle_alpha 76.75242
_cell_angle_beta 97.16655
_cell_angle_gamma 89.14731
_cell_volume 107.19532
_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 0.19635 0.54396 0.34639 1.00000
H1 H 0.19949 0.48727 0.89649 1.00000
H2 H 0.71146 0.66992 0.54215 1.00000
H3 H 0.66405 0.58227 0.15615 1.00000
H4 H 0.50404 0.17408 0.65394 1.00000
H5 H 0.07848 0.02289 0.29548 1.00000
H6 H 0.18701 0.82492 0.93737 1.00000
Au1 Au 0.19963 0.15501 0.93781 1.00000
Au2 Au 0.75949 0.03968 0.48421 1.00000
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