CaZn(H4Au)2
Alexandria ALEXAlex-ID: agm007478580 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_40_spg2
Zn2Au3 Ca2(ZnAu3)3 CaH10 ZnAu3
2024-02-09 09:59:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478580).
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 agm007478580
data_agm007478580
_cell_length_a 4.76395
_cell_length_b 4.76395
_cell_length_c 7.46798
_cell_angle_alpha 62.75076
_cell_angle_beta 62.75076
_cell_angle_gamma 66.85648
_cell_volume 130.30013
_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
Ca1 Ca 0.46385 0.53615 0.00000 1.00000
Zn1 Zn 0.04340 0.95660 0.50000 1.00000
H1 H 0.16579 0.00074 0.72398 1.00000
H2 H 0.47004 0.37794 0.41058 1.00000
H3 H 0.99926 0.83421 0.27602 1.00000
H4 H 0.62206 0.52996 0.58942 1.00000
H5 H 0.88714 0.60927 0.05534 1.00000
H6 H 0.96075 0.62216 0.71043 1.00000
H7 H 0.37784 0.03925 0.28957 1.00000
H8 H 0.39073 0.11286 0.94466 1.00000
Au1 Au 0.75195 0.62898 0.30283 1.00000
Au2 Au 0.37102 0.24805 0.69717 1.00000
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