TiAl4H8Pd
Alexandria ALEXAlex-ID: agm007019754 · 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
ABC4D8_161_spg1
Al3Pd2 Al21Pd8 AlH3 TiH2
2024-01-28 11:05:40.799583
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019754).
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 agm007019754
data_agm007019754
_cell_length_a 4.90124
_cell_length_b 5.27115
_cell_length_c 5.99985
_cell_angle_alpha 85.74864
_cell_angle_beta 103.03666
_cell_angle_gamma 117.10771
_cell_volume 134.35013
_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 0.29143 0.15294 0.54022 1.00000
Al1 Al 0.73319 0.79577 0.28436 1.00000
Al2 Al 0.27331 0.97361 0.02043 1.00000
Al3 Al 0.68158 0.49732 0.90765 1.00000
Al4 Al 0.08306 0.54818 0.51767 1.00000
H1 H 0.71790 0.42250 0.61778 1.00000
H2 H 0.38502 0.86567 0.67752 1.00000
H3 H 0.41882 0.00526 0.31972 1.00000
H4 H 0.08906 0.59870 0.98286 1.00000
H5 H 0.38729 0.52843 0.36882 1.00000
H6 H 0.93136 0.17175 0.42685 1.00000
H7 H 0.98675 0.96283 0.71178 1.00000
H8 H 0.76149 0.47407 0.22444 1.00000
Pd1 Pd 0.75977 0.00297 0.89990 1.00000
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