Th2H7Cl
Alexandria ALEXAlex-ID: agm006207656 · 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
AB2C7_955_spg5
Th4H15 H2 ThCl4
2024-02-01 06:52:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006207656).
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 agm006207656
data_agm006207656
_cell_length_a 3.84936
_cell_length_b 4.05398
_cell_length_c 13.23112
_cell_angle_alpha 73.49131
_cell_angle_beta 43.33410
_cell_angle_gamma 61.65382
_cell_volume 124.06222
_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 0.50000 0.50000 0.50000 1.00000
H2 H 0.02335 0.70020 0.25062 1.00000
H3 H 0.30851 0.10361 0.45588 1.00000
H4 H 0.69149 0.89639 0.54412 1.00000
H5 H 0.63297 0.39627 0.26755 1.00000
H6 H 0.36703 0.60373 0.73245 1.00000
H7 H 0.97665 0.29980 0.74938 1.00000
Th1 Th 0.80502 0.93954 0.69008 1.00000
Th2 Th 0.19498 0.06046 0.30992 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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