DyTh2Au3
Alexandria ALEXAlex-ID: agm034260456 · 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
AB2C3_2131_spg8
ThAu DyAu
2025-04-13 20:39:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034260456).
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 agm034260456
data_agm034260456
_cell_length_a 8.93911
_cell_length_b 8.93911
_cell_length_c 8.93911
_cell_angle_alpha 145.92576
_cell_angle_beta 130.96353
_cell_angle_gamma 61.06017
_cell_volume 299.23608
_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
Dy1 Dy 0.67736 0.17736 0.50000 1.00000
Dy2 Dy 0.32264 0.82264 0.50000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.00000 0.50000 0.50000 1.00000
Th3 Th 0.85032 0.85032 0.00000 1.00000
Th4 Th 0.14968 0.14968 0.00000 1.00000
Au1 Au 0.71363 0.00000 0.71363 1.00000
Au2 Au 0.28637 0.00000 0.28637 1.00000
Au3 Au 0.09683 0.32611 0.77072 1.00000
Au4 Au 0.44461 0.67389 0.77072 1.00000
Au5 Au 0.55539 0.32611 0.22928 1.00000
Au6 Au 0.90317 0.67389 0.22928 1.00000
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