TiInH6
Alexandria ALEXAlex-ID: agm079445063 · 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
ABC6_4_spg166
InH10 InH2 TiH2
2025-06-26 05:55:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079445063).
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 agm079445063
data_agm079445063
_cell_length_a 3.82924
_cell_length_b 3.72050
_cell_length_c 5.23977
_cell_angle_alpha 78.53509
_cell_angle_beta 69.55256
_cell_angle_gamma 72.41844
_cell_volume 66.31432
_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 0.21204 0.15240 0.22891 1.00000
In1 In 0.37085 0.40528 0.64398 1.00000
H1 H 0.96389 0.43710 0.99033 1.00000
H2 H 0.71177 0.04641 0.27515 1.00000
H3 H 0.17053 0.94849 0.59460 1.00000
H4 H 0.32599 0.63740 0.12840 1.00000
H5 H 0.60986 0.12817 0.91854 1.00000
H6 H 0.88507 0.49473 0.47009 1.00000
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