Ta(Ti2H5)2
Alexandria ALEXAlex-ID: agm005994205 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_7_spg87
TaTi3H8 TiH2
2023-07-10 05:25:12.707268
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994205).
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 agm005994205
data_agm005994205
_cell_length_a 4.31375
_cell_length_b 5.45733
_cell_length_c 5.45733
_cell_angle_alpha 81.01342
_cell_angle_beta 66.71996
_cell_angle_gamma 66.71997
_cell_volume 108.40598
_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 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.40099 0.79879 0.39923 1.00000
Ti2 Ti 0.80022 0.60077 0.79879 1.00000
Ti3 Ti 0.19978 0.39923 0.20121 1.00000
Ti4 Ti 0.59901 0.20121 0.60077 1.00000
H1 H 0.25000 0.50000 0.50000 1.00000
H2 H 0.64713 0.30342 0.89942 1.00000
H3 H 0.04945 0.10058 0.30342 1.00000
H4 H 0.45345 0.89942 0.69658 1.00000
H5 H 0.84998 0.69658 0.10058 1.00000
H6 H 0.35287 0.69658 0.10058 1.00000
H7 H 0.75000 0.50000 0.50000 1.00000
H8 H 0.15002 0.30342 0.89942 1.00000
H9 H 0.54655 0.10058 0.30342 1.00000
H10 H 0.95055 0.89942 0.69658 1.00000
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