TiAlH3
Alexandria ALEXAlex-ID: agm007686124 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4996_spg74
TiAl3 AlH3 TiH2
2024-02-08 16:52:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007686124).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007686124
data_agm007686124
_cell_length_a 4.88726
_cell_length_b 4.88726
_cell_length_c 5.00315
_cell_angle_alpha 58.78632
_cell_angle_beta 58.78632
_cell_angle_gamma 59.93543
_cell_volume 82.87824
_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 0.63648 0.02369 0.73573 1.00000
Ti2 Ti 0.02369 0.63648 0.23573 1.00000
Al1 Al 0.31088 0.86958 0.42719 1.00000
Al2 Al 0.86958 0.31088 0.92719 1.00000
H1 H 0.95605 0.66318 0.89431 1.00000
H2 H 0.66604 0.45966 0.52089 1.00000
H3 H 0.66318 0.95605 0.39431 1.00000
H4 H 0.26526 0.35621 0.54999 1.00000
H5 H 0.45966 0.66604 0.02089 1.00000
H6 H 0.35621 0.26526 0.04999 1.00000
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