ThAl2HgH6
Alexandria ALEXAlex-ID: agm007457934 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1159_spg15
Th4H15 AlH3 Hg Al
2024-02-09 10:20:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007457934).
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 agm007457934
data_agm007457934
_cell_length_a 6.63928
_cell_length_b 6.63928
_cell_length_c 6.16494
_cell_angle_alpha 96.02771
_cell_angle_beta 96.02771
_cell_angle_gamma 117.41353
_cell_volume 236.25349
_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
Th1 Th 0.10700 0.89300 0.25000 1.00000
Th2 Th 0.89300 0.10700 0.75000 1.00000
Al1 Al 0.88261 0.60611 0.63669 1.00000
Al2 Al 0.39389 0.11739 0.86331 1.00000
Al3 Al 0.11739 0.39389 0.36331 1.00000
Al4 Al 0.60611 0.88261 0.13669 1.00000
Hg1 Hg 0.55315 0.44685 0.25000 1.00000
Hg2 Hg 0.44685 0.55315 0.75000 1.00000
H1 H 0.68290 0.14134 0.02829 1.00000
H2 H 0.85866 0.31710 0.47171 1.00000
H3 H 0.31710 0.85866 0.97171 1.00000
H4 H 0.14134 0.68290 0.52829 1.00000
H5 H 0.97545 0.84305 0.87683 1.00000
H6 H 0.15695 0.02455 0.62317 1.00000
H7 H 0.02455 0.15695 0.12317 1.00000
H8 H 0.84305 0.97545 0.37683 1.00000
H9 H 0.46706 0.92224 0.33379 1.00000
H10 H 0.07776 0.53294 0.16621 1.00000
H11 H 0.53294 0.07776 0.66621 1.00000
H12 H 0.92224 0.46706 0.83379 1.00000
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