InCuAgH6
Alexandria ALEXAlex-ID: agm007122263 · 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_88_spg174
InH10 In2Ag5 CuH4 InH2
2024-01-27 23:51:29.574215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007122263).
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 agm007122263
data_agm007122263
_cell_length_a 5.14561
_cell_length_b 4.60904
_cell_length_c 4.54989
_cell_angle_alpha 86.29381
_cell_angle_beta 85.30011
_cell_angle_gamma 57.80935
_cell_volume 90.98395
_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
In1 In 0.00351 0.00015 0.00046 1.00000
Cu1 Cu 0.67103 0.64971 0.48912 1.00000
Ag1 Ag 0.32028 0.34595 0.50692 1.00000
H1 H 0.64592 0.96636 0.27456 1.00000
H2 H 0.67200 0.37565 0.73430 1.00000
H3 H 0.99951 0.68019 0.74665 1.00000
H4 H 0.39294 0.95420 0.72164 1.00000
H5 H 0.94830 0.36061 0.26299 1.00000
H6 H 0.34636 0.66738 0.26329 1.00000
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