Zr(AgAu4)2
Alexandria ALEXAlex-ID: agm045347712 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_6_spg23
AgAu ZrAu4 AgAu6
2024-11-09 09:04:44.572438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045347712).
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 agm045347712
data_agm045347712
_cell_length_a 7.81923
_cell_length_b 7.81923
_cell_length_c 6.56954
_cell_angle_alpha 75.23730
_cell_angle_beta 75.23730
_cell_angle_gamma 31.18614
_cell_volume 200.57930
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Ag1 Ag 0.22493 0.22493 0.86565 1.00000
Ag2 Ag 0.77507 0.77507 0.13435 1.00000
Au1 Au 0.59275 0.59275 0.04715 1.00000
Au2 Au 0.31886 0.31886 0.41501 1.00000
Au3 Au 0.13629 0.13629 0.31701 1.00000
Au4 Au 0.04439 0.04439 0.77140 1.00000
Au5 Au 0.86371 0.86371 0.68299 1.00000
Au6 Au 0.68114 0.68114 0.58499 1.00000
Au7 Au 0.40725 0.40725 0.95285 1.00000
Au8 Au 0.95561 0.95561 0.22860 1.00000
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