NaU(SbS3)2
Alexandria ALEXAlex-ID: agm004959629 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
US2 US3 Sb2S3 NaSbS2
2022-07-27 10:09:12.499560
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959629).
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
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# CIF generated by HEAS from Alexandria entry agm004959629
data_agm004959629
_cell_length_a 7.07942
_cell_length_b 7.07950
_cell_length_c 7.49430
_cell_angle_alpha 89.98923
_cell_angle_beta 118.18885
_cell_angle_gamma 120.00874
_cell_volume 272.62191
_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
Na1 Na 0.00722 0.50309 0.49657 1.00000
U1 U 0.97588 0.98745 0.94914 1.00000
Sb1 Sb 0.62121 0.81010 0.41730 1.00000
Sb2 Sb 0.63153 0.31528 0.93263 1.00000
S1 S 0.51038 0.89583 0.67403 1.00000
S2 S 0.46273 0.11087 0.16155 1.00000
S3 S 0.82475 0.71290 0.16148 1.00000
S4 S 0.06481 0.35084 0.16153 1.00000
S5 S 0.79234 0.61355 0.67416 1.00000
S6 S 0.07472 0.17776 0.67411 1.00000
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