AsSBrO4
Alexandria ALEXAlex-ID: agm065473702 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_607_spg12
As2(SO4)3 AsBr3
2025-01-01 22:51:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065473702).
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 agm065473702
data_agm065473702
_cell_length_a 6.78365
_cell_length_b 8.45380
_cell_length_c 7.95618
_cell_angle_alpha 81.08747
_cell_angle_beta 56.11613
_cell_angle_gamma 68.40769
_cell_volume 351.45221
_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
As1 As 0.07203 0.69977 0.03322 1.00000
As2 As 0.92797 0.30023 0.96678 1.00000
S1 S 0.76187 0.67186 0.88406 1.00000
S2 S 0.23813 0.32814 0.11594 1.00000
Br1 Br 0.84204 0.90874 0.29504 1.00000
Br2 Br 0.15796 0.09126 0.70496 1.00000
O1 O 0.10028 0.52263 0.20131 1.00000
O2 O 0.89972 0.47737 0.79869 1.00000
O3 O 0.50206 0.27946 0.04091 1.00000
O4 O 0.09022 0.23338 0.26860 1.00000
O5 O 0.77898 0.66482 0.07537 1.00000
O6 O 0.22102 0.33518 0.92463 1.00000
O7 O 0.90978 0.76662 0.73140 1.00000
O8 O 0.49794 0.72054 0.95909 1.00000
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