ZnInAgH6
Alexandria ALEXAlex-ID: agm007122264 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_141_spg149
InH10 InH2 In2Ag5 ZnH2
2024-01-28 06:21:15.673164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007122264).
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 agm007122264
data_agm007122264
_cell_length_a 4.90920
_cell_length_b 5.19007
_cell_length_c 5.48383
_cell_angle_alpha 90.81669
_cell_angle_beta 89.27826
_cell_angle_gamma 119.97798
_cell_volume 121.01582
_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
Zn1 Zn 0.34448 0.98526 0.51491 1.00000
In1 In 0.78042 0.89297 0.90485 1.00000
Ag1 Ag 0.87704 0.45189 0.26351 1.00000
H1 H 0.28823 0.74024 0.29877 1.00000
H2 H 0.67616 0.52735 0.00278 1.00000
H3 H 0.41455 0.85137 0.78442 1.00000
H4 H 0.01783 0.99284 0.62004 1.00000
H5 H 0.59776 0.34481 0.51380 1.00000
H6 H 0.00329 0.21323 0.09685 1.00000
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