Ta(HI3)2
Alexandria ALEXAlex-ID: agm005759339 · 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
AB2C6_2468_spg15
H6I I TaI5
2023-07-07 08:18:01.957143
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759339).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005759339
data_agm005759339
_cell_length_a 6.52763
_cell_length_b 11.58586
_cell_length_c 11.58586
_cell_angle_alpha 72.66137
_cell_angle_beta 69.98317
_cell_angle_gamma 69.98316
_cell_volume 757.14863
_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
Ta1 Ta 0.25000 0.99988 0.00012 1.00000
Ta2 Ta 0.75000 0.00012 0.99988 1.00000
H1 H 0.43243 0.38709 0.35084 1.00000
H2 H 0.06757 0.64916 0.61291 1.00000
H3 H 0.56757 0.61291 0.64916 1.00000
H4 H 0.93243 0.35084 0.38709 1.00000
I1 I 0.74997 0.26687 0.47195 1.00000
I2 I 0.75003 0.52805 0.73313 1.00000
I3 I 0.25003 0.73313 0.52805 1.00000
I4 I 0.24997 0.47195 0.26687 1.00000
I5 I 0.06892 0.10864 0.77946 1.00000
I6 I 0.43108 0.22054 0.89136 1.00000
I7 I 0.93108 0.89136 0.22054 1.00000
I8 I 0.56892 0.77946 0.10864 1.00000
I9 I 0.83767 0.20266 0.06521 1.00000
I10 I 0.66233 0.93479 0.79734 1.00000
I11 I 0.16233 0.79734 0.93479 1.00000
I12 I 0.33767 0.06521 0.20266 1.00000
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