TbTh(AlH4)2
Alexandria ALEXAlex-ID: agm007190129 · 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_516_spg12
TbH3 Th4H15 Al AlH3
2025-05-27 06:28:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007190129).
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 agm007190129
data_agm007190129
_cell_length_a 5.37000
_cell_length_b 5.42188
_cell_length_c 6.00418
_cell_angle_alpha 92.97387
_cell_angle_beta 124.82835
_cell_angle_gamma 111.33551
_cell_volume 125.72077
_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
Tb1 Tb 0.00000 0.50000 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.43165 0.18914 0.73537 1.00000
Al2 Al 0.56835 0.81086 0.26463 1.00000
H1 H 0.87237 0.35008 0.06366 1.00000
H2 H 0.79622 0.71295 0.18474 1.00000
H3 H 0.12763 0.64992 0.93634 1.00000
H4 H 0.94615 0.85062 0.61222 1.00000
H5 H 0.05385 0.14938 0.38778 1.00000
H6 H 0.46956 0.44833 0.28327 1.00000
H7 H 0.53044 0.55167 0.71673 1.00000
H8 H 0.20378 0.28705 0.81526 1.00000
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