Ta2Ti5H2
Alexandria ALEXAlex-ID: agm007194062 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1962_spg2
TiH2 Ta Ti
2024-04-17 19:21:24.620929
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007194062).
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 agm007194062
data_agm007194062
_cell_length_a 2.90204
_cell_length_b 2.89374
_cell_length_c 16.16732
_cell_angle_alpha 92.85848
_cell_angle_beta 86.13007
_cell_angle_gamma 70.95293
_cell_volume 127.67067
_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 0.28632 0.71960 0.42916 1.00000
Ta2 Ta 0.71368 0.28040 0.57084 1.00000
Ti1 Ti 0.14060 0.85502 0.72853 1.00000
Ti2 Ti 0.85940 0.14498 0.27147 1.00000
Ti3 Ti 0.47294 0.33727 0.86320 1.00000
Ti4 Ti 0.52706 0.66273 0.13680 1.00000
Ti5 Ti 0.00000 0.00000 0.00000 1.00000
H1 H 0.67856 0.81355 0.65146 1.00000
H2 H 0.32144 0.18645 0.34854 1.00000
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