RbTaI4
Alexandria ALEXAlex-ID: agm005925596 · 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
ABC4_201_spg2
RbTaI6 Ta3I7 RbI
2023-07-31 04:12:07.178623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005925596).
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 agm005925596
data_agm005925596
_cell_length_a 7.35691
_cell_length_b 7.98925
_cell_length_c 10.55220
_cell_angle_alpha 112.24435
_cell_angle_beta 118.29115
_cell_angle_gamma 89.99993
_cell_volume 493.08907
_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
Rb1 Rb 0.16417 0.19405 0.38809 1.00000
Rb2 Rb 0.83583 0.80595 0.61191 1.00000
Ta1 Ta 0.27692 0.47570 0.95141 1.00000
Ta2 Ta 0.72308 0.52430 0.04859 1.00000
I1 I 0.88679 0.31235 0.62470 1.00000
I2 I 0.57935 0.82573 0.20331 1.00000
I3 I 1.00000 0.73194 1.00000 1.00000
I4 I 0.42065 0.62241 0.79669 1.00000
I5 I 0.11321 0.68765 0.37530 1.00000
I6 I 0.42065 0.17427 0.79669 1.00000
I7 I 0.00000 0.26806 0.00000 1.00000
I8 I 0.57935 0.37759 0.20331 1.00000
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