ThS3Br5
Alexandria ALEXAlex-ID: agm072278552 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1118_spg1
S5Br2 ThBr4 S8Br
2024-09-25 01:12:10.985214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072278552).
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 agm072278552
data_agm072278552
_cell_length_a 4.96343
_cell_length_b 4.92814
_cell_length_c 15.43569
_cell_angle_alpha 105.40633
_cell_angle_beta 83.12372
_cell_angle_gamma 89.85879
_cell_volume 361.14650
_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
Th1 Th 0.01005 0.00084 0.00086 1.00000
S1 S 0.14347 0.08165 0.49080 1.00000
S2 S 0.84162 0.39228 0.49994 1.00000
S3 S 0.23844 0.94724 0.36097 1.00000
Br1 Br 0.72486 0.57464 0.64663 1.00000
Br2 Br 0.05355 0.40414 0.88441 1.00000
Br3 Br 0.96682 0.59789 0.11697 1.00000
Br4 Br 0.55358 0.90418 0.88406 1.00000
Br5 Br 0.46760 0.09714 0.11536 1.00000
获取直接链接