ThH4I5
Alexandria ALEXAlex-ID: agm007332879 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_236_spg79
H6I ThI4 I
2024-05-04 03:33:41.731214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007332879).
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 agm007332879
data_agm007332879
_cell_length_a 8.49842
_cell_length_b 8.49842
_cell_length_c 8.49842
_cell_angle_alpha 97.81592
_cell_angle_beta 97.81592
_cell_angle_gamma 136.72052
_cell_volume 391.12670
_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 0.08988 0.08988 0.00000 1.00000
H1 H 0.85285 0.39775 0.51585 1.00000
H2 H 0.33700 0.85285 0.45511 1.00000
H3 H 0.39775 0.88190 0.54489 1.00000
H4 H 0.88190 0.33700 0.48415 1.00000
I1 I 0.32355 0.95296 0.09599 1.00000
I2 I 0.22755 0.32355 0.37058 1.00000
I3 I 0.95296 0.85697 0.62942 1.00000
I4 I 0.85697 0.22755 0.90401 1.00000
I5 I 0.58985 0.58985 0.00000 1.00000
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