ZrTa(AlH4)2
Alexandria ALEXAlex-ID: agm007490940 · 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_184_spg1
Zr(TaH4)2 ZrH2 TaAl3 AlH3
2024-08-14 07:08:34.195712
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007490940).
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 agm007490940
data_agm007490940
_cell_length_a 4.06736
_cell_length_b 5.11605
_cell_length_c 5.52973
_cell_angle_alpha 87.01678
_cell_angle_beta 72.46336
_cell_angle_gamma 115.14947
_cell_volume 97.13201
_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
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.61990 0.32164 0.13480 1.00000
Al2 Al 0.38010 0.67836 0.86520 1.00000
H1 H 0.43855 0.32755 0.45447 1.00000
H2 H 0.13614 0.91813 0.28839 1.00000
H3 H 0.56145 0.67245 0.54553 1.00000
H4 H 0.79005 0.11328 0.31990 1.00000
H5 H 0.20995 0.88672 0.68010 1.00000
H6 H 0.50861 0.66320 0.15862 1.00000
H7 H 0.49139 0.33680 0.84138 1.00000
H8 H 0.86386 0.08187 0.71161 1.00000
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