Rb2VI6
Alexandria ALEXAlex-ID: agm005691733 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_406_spg128
RbI3 VI3 RbI
2023-07-10 16:09:58.765180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691733).
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 agm005691733
data_agm005691733
_cell_length_a 7.85006
_cell_length_b 12.41477
_cell_length_c 7.85276
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.36701
_cell_volume 765.28847
_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 0.00571 0.24994 0.51015 1.00000
Rb2 Rb 0.49429 0.25006 0.01015 1.00000
Rb3 Rb 0.50571 0.74994 0.98985 1.00000
Rb4 Rb 0.99429 0.75006 0.48985 1.00000
V1 V 0.50000 0.00000 0.50000 1.00000
V2 V 0.00000 0.50000 0.00000 1.00000
I1 I 0.00821 0.72461 0.99563 1.00000
I2 I 0.19354 0.49941 0.28741 1.00000
I3 I 0.21229 0.00448 0.30658 1.00000
I4 I 0.28771 0.49552 0.80658 1.00000
I5 I 0.30646 0.00059 0.78741 1.00000
I6 I 0.49179 0.77539 0.49563 1.00000
I7 I 0.99179 0.27539 0.00437 1.00000
I8 I 0.80646 0.50059 0.71259 1.00000
I9 I 0.78771 0.99552 0.69342 1.00000
I10 I 0.71229 0.50448 0.19342 1.00000
I11 I 0.69354 0.99941 0.21259 1.00000
I12 I 0.50821 0.22461 0.50437 1.00000
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