H6C2S(BrN)2
Alexandria ALEXAlex-ID: agm005238903 · 空间群: P4_12_12 (#92)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E6_30_spg92
H4BrN SBr C SN
2024-10-05 04:57:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238903).
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 agm005238903
data_agm005238903
_cell_length_a 7.53983
_cell_length_b 7.53983
_cell_length_c 13.31945
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 757.19775
_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
H1 H 0.19745 0.85010 0.63814 1.00000
H2 H 0.80255 0.14990 0.13814 1.00000
H3 H 0.35010 0.30255 0.38814 1.00000
H4 H 0.64990 0.69745 0.88814 1.00000
H5 H 0.14990 0.80255 0.86186 1.00000
H6 H 0.85010 0.19745 0.36186 1.00000
H7 H 0.30255 0.35010 0.61186 1.00000
H8 H 0.69745 0.64990 0.11186 1.00000
H9 H 0.97704 0.87583 0.58720 1.00000
H10 H 0.02296 0.12417 0.08720 1.00000
H11 H 0.37583 0.52296 0.33720 1.00000
H12 H 0.62417 0.47704 0.83720 1.00000
H13 H 0.12417 0.02296 0.91280 1.00000
H14 H 0.87583 0.97704 0.41280 1.00000
H15 H 0.52296 0.37583 0.66280 1.00000
H16 H 0.47704 0.62417 0.16280 1.00000
H17 H 0.01915 0.70559 0.67878 1.00000
H18 H 0.98085 0.29441 0.17878 1.00000
H19 H 0.20559 0.48085 0.42878 1.00000
H20 H 0.79441 0.51915 0.92878 1.00000
H21 H 0.29441 0.98085 0.82122 1.00000
H22 H 0.70559 0.01915 0.32122 1.00000
H23 H 0.48085 0.20559 0.57122 1.00000
H24 H 0.51915 0.79441 0.07122 1.00000
C1 C 0.05497 0.83901 0.65332 1.00000
C2 C 0.94503 0.16099 0.15332 1.00000
C3 C 0.33901 0.44503 0.40332 1.00000
C4 C 0.66099 0.55497 0.90332 1.00000
C5 C 0.16099 0.94503 0.84668 1.00000
C6 C 0.83901 0.05497 0.34668 1.00000
C7 C 0.44503 0.33901 0.59668 1.00000
C8 C 0.55497 0.66099 0.09668 1.00000
S1 S 0.00359 0.99641 0.75000 1.00000
S2 S 0.99641 0.00359 0.25000 1.00000
S3 S 0.49641 0.49641 0.50000 1.00000
S4 S 0.50359 0.50359 0.00000 1.00000
Br1 Br 0.91424 0.29465 0.62258 1.00000
Br2 Br 0.08576 0.70535 0.12258 1.00000
Br3 Br 0.79465 0.58576 0.37258 1.00000
Br4 Br 0.20535 0.41424 0.87258 1.00000
Br5 Br 0.70535 0.08576 0.87742 1.00000
Br6 Br 0.29465 0.91424 0.37742 1.00000
Br7 Br 0.58576 0.79465 0.62742 1.00000
Br8 Br 0.41424 0.20535 0.12742 1.00000
N1 N 0.06314 0.19306 0.72612 1.00000
N2 N 0.93686 0.80694 0.22612 1.00000
N3 N 0.69306 0.43686 0.47612 1.00000
N4 N 0.30694 0.56314 0.97612 1.00000
N5 N 0.80694 0.93686 0.77388 1.00000
N6 N 0.19306 0.06314 0.27388 1.00000
N7 N 0.43686 0.69306 0.52388 1.00000
N8 N 0.56314 0.30694 0.02388 1.00000
