Tm(AlH4)3
Alexandria ALEXAlex-ID: agm079308067 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_390_spg229
AlH3 TmH3
2025-05-26 11:00:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079308067).
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 agm079308067
data_agm079308067
_cell_length_a 5.54932
_cell_length_b 5.54932
_cell_length_c 5.54932
_cell_angle_alpha 109.20586
_cell_angle_beta 109.20586
_cell_angle_gamma 109.20586
_cell_volume 132.82909
_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
Tm1 Tm 0.95060 0.95060 0.95060 1.00000
Al1 Al 0.49271 0.16944 0.57356 1.00000
Al2 Al 0.57356 0.49271 0.16944 1.00000
Al3 Al 0.16944 0.57356 0.49271 1.00000
H1 H 0.71729 0.51513 0.79404 1.00000
H2 H 0.35833 0.17760 0.82987 1.00000
H3 H 0.67171 0.78293 0.11619 1.00000
H4 H 0.24591 0.44528 0.16017 1.00000
H5 H 0.79404 0.71729 0.51513 1.00000
H6 H 0.82987 0.35833 0.17760 1.00000
H7 H 0.11619 0.67171 0.78293 1.00000
H8 H 0.16017 0.24591 0.44528 1.00000
H9 H 0.51513 0.79404 0.71729 1.00000
H10 H 0.17760 0.82987 0.35833 1.00000
H11 H 0.78293 0.11619 0.67171 1.00000
H12 H 0.44528 0.16017 0.24591 1.00000
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