RbNb3SeI7
Alexandria ALEXAlex-ID: agm021909092 · 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
ABC3D7_16_spg14
Nb3SeI7 Nb3Se4 Nb3I7 RbI
2025-02-13 07:35:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021909092).
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 agm021909092
data_agm021909092
_cell_length_a 7.62954
_cell_length_b 10.82632
_cell_length_c 20.76094
_cell_angle_alpha 90.01263
_cell_angle_beta 89.94418
_cell_angle_gamma 85.57579
_cell_volume 1709.74003
_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 0.74704 0.88838 0.39457 1.00000
Rb2 Rb 0.24771 0.88983 0.10356 1.00000
Rb3 Rb 0.75239 0.10989 0.89659 1.00000
Rb4 Rb 0.25306 0.11176 0.60551 1.00000
Nb1 Nb 0.11577 0.57742 0.82615 1.00000
Nb2 Nb 0.00444 0.57833 0.67398 1.00000
Nb3 Nb 0.49587 0.42226 0.17388 1.00000
Nb4 Nb 0.61601 0.57804 0.67394 1.00000
Nb5 Nb 0.21720 0.18220 0.32916 1.00000
Nb6 Nb 0.78278 0.81789 0.67084 1.00000
Nb7 Nb 0.38395 0.42206 0.32604 1.00000
Nb8 Nb 0.71762 0.18273 0.17019 1.00000
Nb9 Nb 0.88425 0.42255 0.17382 1.00000
Nb10 Nb 0.28240 0.81724 0.82984 1.00000
Nb11 Nb 0.50414 0.57773 0.82609 1.00000
Nb12 Nb 0.99553 0.42177 0.32599 1.00000
Se1 Se 0.79953 0.67086 0.76577 1.00000
Se2 Se 0.70039 0.32909 0.26546 1.00000
Se3 Se 0.29960 0.67099 0.73453 1.00000
Se4 Se 0.20045 0.32921 0.23421 1.00000
I1 I 0.01710 0.95650 0.75062 1.00000
I2 I 0.17395 0.55850 0.41477 1.00000
I3 I 0.51714 0.95652 0.75048 1.00000
I4 I 0.96069 0.24356 0.07807 1.00000
I5 I 0.75542 0.06327 0.59876 1.00000
I6 I 0.95942 0.24078 0.42084 1.00000
I7 I 0.25459 0.06194 0.90276 1.00000
I8 I 0.08177 0.36044 0.75010 1.00000
I9 I 0.48279 0.04350 0.24953 1.00000
I10 I 0.24466 0.93690 0.40134 1.00000
I11 I 0.67466 0.55950 0.08536 1.00000
I12 I 0.54008 0.75772 0.57856 1.00000
I13 I 0.98287 0.04352 0.24943 1.00000
I14 I 0.03937 0.75626 0.92196 1.00000
I15 I 0.82600 0.44149 0.58525 1.00000
I16 I 0.32539 0.44022 0.91451 1.00000
I17 I 0.74547 0.93794 0.09728 1.00000
I18 I 0.91817 0.63962 0.24983 1.00000
I19 I 0.53983 0.75797 0.92138 1.00000
I20 I 0.17769 0.54037 0.10077 1.00000
I21 I 0.04046 0.75928 0.57911 1.00000
I22 I 0.58197 0.36049 0.74949 1.00000
I23 I 0.45994 0.24237 0.42140 1.00000
I24 I 0.82235 0.45955 0.89916 1.00000
I25 I 0.32298 0.46072 0.60065 1.00000
I26 I 0.41806 0.63959 0.25046 1.00000
I27 I 0.67697 0.53942 0.39933 1.00000
I28 I 0.46009 0.24185 0.07868 1.00000
