RbTb3NbS9
Alexandria ALEXAlex-ID: agm018530588 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D9_72_spg11
NbS3 Rb3Nb2S11 Tb2S3 NbS2
2024-11-13 20:42:45.019086
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018530588).
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 agm018530588
data_agm018530588
_cell_length_a 5.58169
_cell_length_b 7.87391
_cell_length_c 16.34886
_cell_angle_alpha 83.21077
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 713.48930
_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 0.75000 0.46181 0.14673 1.00000
Rb2 Rb 0.25000 0.53819 0.85327 1.00000
Tb1 Tb 0.75000 0.04950 0.80185 1.00000
Tb2 Tb 0.25000 0.95050 0.19815 1.00000
Tb3 Tb 0.75000 0.10825 0.57374 1.00000
Tb4 Tb 0.25000 0.89175 0.42626 1.00000
Tb5 Tb 0.75000 0.60438 0.57813 1.00000
Tb6 Tb 0.25000 0.39562 0.42187 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.50000 0.00000 0.00000 1.00000
S1 S 0.06018 0.16373 0.30547 1.00000
S2 S 0.56018 0.83627 0.69453 1.00000
S3 S 0.93982 0.83627 0.69453 1.00000
S4 S 0.43982 0.16373 0.30547 1.00000
S5 S 0.93984 0.31745 0.69553 1.00000
S6 S 0.43984 0.68255 0.30447 1.00000
S7 S 0.06016 0.68255 0.30447 1.00000
S8 S 0.56016 0.31745 0.69553 1.00000
S9 S 0.75000 0.24353 0.93308 1.00000
S10 S 0.25000 0.75647 0.06692 1.00000
S11 S 0.75000 0.38907 0.46261 1.00000
S12 S 0.25000 0.61093 0.53739 1.00000
S13 S 0.75000 0.79001 0.93259 1.00000
S14 S 0.25000 0.20999 0.06741 1.00000
S15 S 0.75000 0.87820 0.46638 1.00000
S16 S 0.25000 0.12180 0.53362 1.00000
S17 S 0.75000 0.96787 0.12900 1.00000
S18 S 0.25000 0.03213 0.87100 1.00000
