Rb3ScI6
Alexandria ALEXAlex-ID: agm005963545 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_334_spg148
Rb3Sc2I9 RbI
2023-09-21 15:11:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963545).
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 agm005963545
data_agm005963545
_cell_length_a 9.96109
_cell_length_b 9.96109
_cell_length_c 9.96109
_cell_angle_alpha 92.87500
_cell_angle_beta 92.87498
_cell_angle_gamma 92.87499
_cell_volume 984.51046
_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 0.06763 0.55205 0.23321 1.00000
Rb2 Rb 0.23321 0.06763 0.55205 1.00000
Rb3 Rb 0.44795 0.76679 0.93237 1.00000
Rb4 Rb 0.55205 0.23321 0.06763 1.00000
Rb5 Rb 0.76679 0.93237 0.44795 1.00000
Rb6 Rb 0.93237 0.44795 0.76679 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.50000 1.00000
I1 I 0.08703 0.81353 0.78884 1.00000
I2 I 0.21116 0.91297 0.18647 1.00000
I3 I 0.21717 0.43517 0.54145 1.00000
I4 I 0.18647 0.21116 0.91297 1.00000
I5 I 0.43517 0.54145 0.21717 1.00000
I6 I 0.45855 0.78283 0.56483 1.00000
I7 I 0.54145 0.21717 0.43517 1.00000
I8 I 0.56483 0.45855 0.78283 1.00000
I9 I 0.81353 0.78884 0.08703 1.00000
I10 I 0.78283 0.56483 0.45855 1.00000
I11 I 0.78884 0.08703 0.81353 1.00000
I12 I 0.91297 0.18647 0.21116 1.00000
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