TaTi(AlH4)2
Alexandria ALEXAlex-ID: agm007488783 · 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
ABC2D8_210_spg2
Ta(TiH3)2 TaTiH4 TaAl3 AlH3
2024-02-09 02:10:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007488783).
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 agm007488783
data_agm007488783
_cell_length_a 4.80434
_cell_length_b 4.81346
_cell_length_c 4.92746
_cell_angle_alpha 116.37106
_cell_angle_beta 116.15537
_cell_angle_gamma 93.66620
_cell_volume 86.72641
_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 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.79503 0.29169 0.55859 1.00000
Al2 Al 0.20497 0.70831 0.44141 1.00000
H1 H 0.42249 0.31929 0.24906 1.00000
H2 H 0.65032 0.15346 0.79254 1.00000
H3 H 0.57751 0.68071 0.75094 1.00000
H4 H 0.82299 0.67585 0.50002 1.00000
H5 H 0.17701 0.32415 0.49998 1.00000
H6 H 0.82516 0.91304 0.24896 1.00000
H7 H 0.17484 0.08696 0.75104 1.00000
H8 H 0.34968 0.84654 0.20746 1.00000
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