Ti2CuSi2H
Alexandria ALEXAlex-ID: agm006923596 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_217_spg72
TiCuSi TiH2 TiSi2
2024-03-26 13:33:36.233583
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006923596).
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 agm006923596
data_agm006923596
_cell_length_a 5.89868
_cell_length_b 5.89868
_cell_length_c 5.04576
_cell_angle_alpha 77.94759
_cell_angle_beta 77.94759
_cell_angle_gamma 64.83928
_cell_volume 153.96845
_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
Ti1 Ti 0.52963 0.23791 0.04765 1.00000
Ti2 Ti 0.23791 0.52963 0.54765 1.00000
Ti3 Ti 0.76209 0.47037 0.45235 1.00000
Ti4 Ti 0.47037 0.76209 0.95235 1.00000
Cu1 Cu 0.00695 0.99305 0.75000 1.00000
Cu2 Cu 0.99305 0.00695 0.25000 1.00000
Si1 Si 0.06330 0.63274 0.08488 1.00000
Si2 Si 0.93670 0.36726 0.91512 1.00000
Si3 Si 0.36726 0.93670 0.41512 1.00000
Si4 Si 0.63274 0.06330 0.58488 1.00000
H1 H 0.49491 0.50509 0.75000 1.00000
H2 H 0.50509 0.49491 0.25000 1.00000
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