Rb5Nb2S4I9
Alexandria ALEXAlex-ID: agm009604238 · 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
A2B4C5D9_0_spg71
Nb(SI)2 RbI
2024-12-30 04:08:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009604238).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009604238
data_agm009604238
_cell_length_a 8.09391
_cell_length_b 11.21386
_cell_length_c 11.21592
_cell_angle_alpha 61.73542
_cell_angle_beta 69.43069
_cell_angle_gamma 69.43977
_cell_volume 818.10841
_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 0.66535 0.55619 0.11651 1.00000
Rb2 Rb 0.66528 0.11646 0.55622 1.00000
Rb3 Rb 0.00000 0.50000 0.50000 1.00000
Rb4 Rb 0.33465 0.44381 0.88349 1.00000
Rb5 Rb 0.33472 0.88354 0.44378 1.00000
Nb1 Nb 0.08496 0.91673 0.91673 1.00000
Nb2 Nb 0.91504 0.08327 0.08327 1.00000
S1 S 0.78353 0.90980 0.08581 1.00000
S2 S 0.78364 0.08602 0.90962 1.00000
S3 S 0.21647 0.09020 0.91419 1.00000
S4 S 0.21636 0.91398 0.09038 1.00000
I1 I 0.45556 0.79636 0.79663 1.00000
I2 I 0.86928 0.87172 0.38343 1.00000
I3 I 0.12994 0.61659 0.12824 1.00000
I4 I 0.96359 0.79183 0.79164 1.00000
I5 I 0.03641 0.20817 0.20836 1.00000
I6 I 0.87006 0.38341 0.87176 1.00000
I7 I 0.54444 0.20364 0.20337 1.00000
I8 I 0.50000 0.50000 0.50000 1.00000
I9 I 0.13072 0.12828 0.61657 1.00000
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