Ca2Si(H3Au)2
Alexandria ALEXAlex-ID: agm006433701 · 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
AB2C2D6_26_spg166
Ca2(SiAu2)3 CaSiAu3 CaH2 SiH20
2024-10-22 01:11:04.149649
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006433701).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006433701
data_agm006433701
_cell_length_a 5.83509
_cell_length_b 5.83509
_cell_length_c 6.47326
_cell_angle_alpha 62.47839
_cell_angle_beta 62.47839
_cell_angle_gamma 45.89257
_cell_volume 136.89124
_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 0.71233 0.71233 0.26910 1.00000
Ca2 Ca 0.28767 0.28767 0.73090 1.00000
Si1 Si 0.50000 0.50000 0.00000 1.00000
H1 H 0.80621 0.80621 0.84117 1.00000
H2 H 0.60095 0.15165 0.34391 1.00000
H3 H 0.84835 0.39905 0.65609 1.00000
H4 H 0.39905 0.84835 0.65609 1.00000
H5 H 0.15165 0.60095 0.34391 1.00000
H6 H 0.19379 0.19379 0.15883 1.00000
Au1 Au 0.98740 0.98740 0.74641 1.00000
Au2 Au 0.01260 0.01260 0.25359 1.00000
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