Nb4S9Br8
Alexandria ALEXAlex-ID: agm008215367 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B8C9_3_spg107
S5Br2 Nb(SBr)2 NbS18
2024-12-23 23:39:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008215367).
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 agm008215367
data_agm008215367
_cell_length_a 10.35807
_cell_length_b 10.35807
_cell_length_c 10.35807
_cell_angle_alpha 97.49354
_cell_angle_beta 97.49354
_cell_angle_gamma 137.66085
_cell_volume 697.97708
_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
Nb1 Nb 0.10736 0.93363 0.17373 1.00000
Nb2 Nb 0.93363 0.75990 0.82627 1.00000
Nb3 Nb 0.75990 0.93363 0.82627 1.00000
Nb4 Nb 0.93363 0.10736 0.17373 1.00000
S1 S 0.74542 0.74542 0.62759 1.00000
S2 S 0.11783 0.74542 1.00000 1.00000
S3 S 0.11783 0.11783 0.37241 1.00000
S4 S 0.03336 0.29099 1.00000 1.00000
S5 S 0.83230 0.83230 0.00000 1.00000
S6 S 0.03336 0.03336 0.74237 1.00000
S7 S 0.29099 0.29099 0.25763 1.00000
S8 S 0.74542 0.11783 1.00000 1.00000
S9 S 0.29099 0.03336 1.00000 1.00000
Br1 Br 0.38750 0.60751 0.77998 1.00000
Br2 Br 0.82753 0.60751 0.22002 1.00000
Br3 Br 0.41095 0.06894 0.34200 1.00000
Br4 Br 0.60751 0.82753 0.22002 1.00000
Br5 Br 0.06894 0.72694 0.65800 1.00000
Br6 Br 0.72694 0.06894 0.65800 1.00000
Br7 Br 0.60751 0.38750 0.77998 1.00000
Br8 Br 0.06894 0.41095 0.34200 1.00000
