Te(HBr3)2
Alexandria ALEXAlex-ID: agm005684864 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1186_spg15
HBr TeBr4
2023-07-12 20:30:08.833482
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684864).
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 agm005684864
data_agm005684864
_cell_length_a 6.82011
_cell_length_b 10.39327
_cell_length_c 10.39327
_cell_angle_alpha 79.10217
_cell_angle_beta 95.78883
_cell_angle_gamma 95.78882
_cell_volume 717.20635
_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
Te1 Te 0.25000 0.90470 0.09530 1.00000
Te2 Te 0.75000 0.09530 0.90470 1.00000
H1 H 0.17493 0.34221 0.38211 1.00000
H2 H 0.32507 0.61789 0.65779 1.00000
H3 H 0.82507 0.65779 0.61789 1.00000
H4 H 0.67493 0.38211 0.34221 1.00000
Br1 Br 0.34454 0.27542 0.44645 1.00000
Br2 Br 0.15546 0.55355 0.72458 1.00000
Br3 Br 0.65546 0.72458 0.55355 1.00000
Br4 Br 0.84454 0.44645 0.27542 1.00000
Br5 Br 0.87668 0.12888 0.67730 1.00000
Br6 Br 0.62332 0.32270 0.87112 1.00000
Br7 Br 0.12332 0.87112 0.32270 1.00000
Br8 Br 0.37668 0.67730 0.12888 1.00000
Br9 Br 0.10251 0.17851 0.02843 1.00000
Br10 Br 0.39749 0.97157 0.82149 1.00000
Br11 Br 0.89749 0.82149 0.97157 1.00000
Br12 Br 0.60251 0.02843 0.17851 1.00000
获取直接链接