UZn(H3Au)2
Alexandria ALEXAlex-ID: agm007999599 · 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
ABC2D6_420_spg15
ZnAu3 Zn2Au3 U4H15 H6Au
2024-08-13 17:24:03.772153
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007999599).
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 agm007999599
data_agm007999599
_cell_length_a 7.01391
_cell_length_b 7.01391
_cell_length_c 4.29443
_cell_angle_alpha 88.25271
_cell_angle_beta 88.25271
_cell_angle_gamma 102.63477
_cell_volume 205.90260
_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
U1 U 0.65926 0.34074 0.25000 1.00000
U2 U 0.34074 0.65926 0.75000 1.00000
Zn1 Zn 0.09364 0.90636 0.25000 1.00000
Zn2 Zn 0.90636 0.09364 0.75000 1.00000
H1 H 0.93607 0.28241 0.07323 1.00000
H2 H 0.71759 0.06393 0.42677 1.00000
H3 H 0.06393 0.71759 0.92677 1.00000
H4 H 0.28241 0.93607 0.57323 1.00000
H5 H 0.41440 0.39350 0.97197 1.00000
H6 H 0.60650 0.58560 0.52803 1.00000
H7 H 0.58560 0.60650 0.02803 1.00000
H8 H 0.39350 0.41440 0.47197 1.00000
H9 H 0.20479 0.59891 0.25825 1.00000
H10 H 0.40109 0.79521 0.24175 1.00000
H11 H 0.79521 0.40109 0.74175 1.00000
H12 H 0.59891 0.20479 0.75825 1.00000
Au1 Au 0.32837 0.13707 0.81790 1.00000
Au2 Au 0.86293 0.67163 0.68210 1.00000
Au3 Au 0.67163 0.86293 0.18210 1.00000
Au4 Au 0.13707 0.32837 0.31790 1.00000
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