Th2Al2H5
Alexandria ALEXAlex-ID: agm007056909 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_236_spg12
ThAl3 Th4H15
2024-01-03 06:26:40.071194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007056909).
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 agm007056909
data_agm007056909
_cell_length_a 3.58657
_cell_length_b 6.37422
_cell_length_c 5.40493
_cell_angle_alpha 102.96458
_cell_angle_beta 90.00000
_cell_angle_gamma 106.33981
_cell_volume 115.28842
_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
H1 H 0.45027 0.90054 0.20162 1.00000
H2 H 0.54973 0.09946 0.79838 1.00000
H3 H 0.26257 0.52514 0.35453 1.00000
H4 H 0.73743 0.47486 0.64547 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.08746 0.17491 0.70058 1.00000
Al2 Al 0.91254 0.82509 0.29942 1.00000
Th1 Th 0.35464 0.70928 0.78017 1.00000
Th2 Th 0.64536 0.29072 0.21983 1.00000
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