Ta2Cu3SiH12
Alexandria ALEXAlex-ID: agm006604635 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_98_spg166
TaH2 Ta2SiH SiH20 Cu
2024-08-07 18:30:06.035298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006604635).
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 agm006604635
data_agm006604635
_cell_length_a 7.27653
_cell_length_b 7.27653
_cell_length_c 7.27653
_cell_angle_alpha 38.40518
_cell_angle_beta 38.40518
_cell_angle_gamma 38.40518
_cell_volume 133.56453
_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
Ta1 Ta 0.37375 0.37375 0.37375 1.00000
Ta2 Ta 0.62625 0.62625 0.62625 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
H1 H 0.71804 0.22623 0.71804 1.00000
H2 H 0.16209 0.55760 0.16209 1.00000
H3 H 0.55760 0.16209 0.16209 1.00000
H4 H 0.22623 0.71804 0.71804 1.00000
H5 H 0.16209 0.16209 0.55760 1.00000
H6 H 0.71804 0.71804 0.22623 1.00000
H7 H 0.28196 0.77377 0.28196 1.00000
H8 H 0.83791 0.44240 0.83791 1.00000
H9 H 0.44240 0.83791 0.83791 1.00000
H10 H 0.77377 0.28196 0.28196 1.00000
H11 H 0.83791 0.83791 0.44240 1.00000
H12 H 0.28196 0.28196 0.77377 1.00000
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