Th3Au2Se
Alexandria ALEXAlex-ID: agm005690668 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
Th4AuSe3 ThAu
2023-08-24 21:38:23.968388
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690668).
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 agm005690668
data_agm005690668
_cell_length_a 7.34821
_cell_length_b 7.13559
_cell_length_c 7.13559
_cell_angle_alpha 113.41934
_cell_angle_beta 97.78183
_cell_angle_gamma 97.78182
_cell_volume 332.71419
_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 0.03320 0.18990 0.36519 1.00000
Th2 Th 0.53320 0.36519 0.18990 1.00000
Th3 Th 0.00000 0.50000 0.00000 1.00000
Th4 Th 0.96680 0.81010 0.63481 1.00000
Th5 Th 0.50000 0.00000 0.50000 1.00000
Th6 Th 0.46680 0.63481 0.81010 1.00000
Au1 Au 0.25000 0.94505 0.05495 1.00000
Au2 Au 0.25000 0.21763 0.78237 1.00000
Au3 Au 0.75000 0.05495 0.94505 1.00000
Au4 Au 0.75000 0.78237 0.21763 1.00000
Se1 Se 0.25000 0.59345 0.40655 1.00000
Se2 Se 0.75000 0.40655 0.59345 1.00000
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