Rb5Sn(PSe5)3
Alexandria ALEXAlex-ID: agm005280185 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5D15_6_spg2
Rb5Sn(PSe5)3
2023-04-20 01:07:35.509765
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280185).
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 agm005280185
data_agm005280185
_cell_length_a 7.46432
_cell_length_b 12.16685
_cell_length_c 19.82030
_cell_angle_alpha 85.87783
_cell_angle_beta 100.40378
_cell_angle_gamma 108.74762
_cell_volume 1676.31440
_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 0.58111 0.64422 0.75605 1.00000
Rb2 Rb 0.28836 0.13447 0.95649 1.00000
Rb3 Rb 0.71164 0.86553 0.04351 1.00000
Rb4 Rb 0.33537 0.14621 0.54316 1.00000
Rb5 Rb 0.66463 0.85379 0.45684 1.00000
Rb6 Rb 0.06300 0.59188 0.11405 1.00000
Rb7 Rb 0.41889 0.35578 0.24395 1.00000
Rb8 Rb 0.98697 0.38085 0.61936 1.00000
Rb9 Rb 0.01303 0.61915 0.38064 1.00000
Rb10 Rb 0.93700 0.40812 0.88595 1.00000
Sn1 Sn 0.82991 0.09432 0.25653 1.00000
Sn2 Sn 0.17009 0.90568 0.74347 1.00000
P1 P 0.40926 0.26336 0.74487 1.00000
P2 P 0.23131 0.78203 0.56884 1.00000
P3 P 0.76869 0.21797 0.43116 1.00000
P4 P 0.97164 0.22736 0.07191 1.00000
P5 P 0.02836 0.77264 0.92809 1.00000
P6 P 0.59074 0.73664 0.25513 1.00000
Se1 Se 0.95390 0.68454 0.61320 1.00000
Se2 Se 0.14748 0.16490 0.35673 1.00000
Se3 Se 0.04610 0.31546 0.38680 1.00000
Se4 Se 0.58430 0.09050 0.35048 1.00000
Se5 Se 0.83062 0.12933 0.52754 1.00000
Se6 Se 0.12944 0.67262 0.77355 1.00000
Se7 Se 0.59606 0.64373 0.16581 1.00000
Se8 Se 0.41570 0.90950 0.64952 1.00000
Se9 Se 0.12779 0.12710 0.70814 1.00000
Se10 Se 0.87221 0.87290 0.29186 1.00000
Se11 Se 0.94738 0.89504 0.84666 1.00000
Se12 Se 0.05262 0.10496 0.15334 1.00000
Se13 Se 0.87056 0.32738 0.22645 1.00000
Se14 Se 0.80495 0.14420 0.97561 1.00000
Se15 Se 0.48373 0.61973 0.33890 1.00000
Se16 Se 0.67204 0.36711 0.43965 1.00000
Se17 Se 0.77441 0.62765 0.94276 1.00000
Se18 Se 0.62658 0.16071 0.76170 1.00000
Se19 Se 0.50379 0.99599 0.16607 1.00000
Se20 Se 0.19505 0.85580 0.02439 1.00000
Se21 Se 0.73716 0.28219 0.10909 1.00000
Se22 Se 0.16938 0.87067 0.47246 1.00000
Se23 Se 0.22559 0.37235 0.05724 1.00000
Se24 Se 0.32796 0.63289 0.56035 1.00000
Se25 Se 0.26284 0.71781 0.89091 1.00000
Se26 Se 0.40394 0.35627 0.83419 1.00000
Se27 Se 0.51627 0.38027 0.66110 1.00000
Se28 Se 0.49621 0.00401 0.83393 1.00000
Se29 Se 0.85252 0.83510 0.64327 1.00000
Se30 Se 0.37342 0.83929 0.23830 1.00000
