BaS4O
Alexandria ALEXAlex-ID: agm005245585 · 空间群: P2_12_12 (#18)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_933_spg18
BaS5 BaSO4
2023-05-10 06:07:16.208282
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245585).
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 agm005245585
data_agm005245585
_cell_length_a 8.06882
_cell_length_b 8.62462
_cell_length_c 9.87682
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 687.33384
_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
Ba1 Ba 0.24698 0.24921 0.63787 1.00000
Ba2 Ba 0.24698 0.75079 0.36213 1.00000
Ba3 Ba 0.75302 0.25079 0.13787 1.00000
Ba4 Ba 0.75302 0.74921 0.86213 1.00000
S1 S 0.43160 0.89349 0.66967 1.00000
S2 S 0.43160 0.10651 0.33033 1.00000
S3 S 0.56840 0.60651 0.16967 1.00000
S4 S 0.56840 0.39349 0.83033 1.00000
S5 S 0.94347 0.13550 0.84826 1.00000
S6 S 0.94347 0.86450 0.15174 1.00000
S7 S 0.05653 0.36450 0.34826 1.00000
S8 S 0.05653 0.63550 0.65174 1.00000
S9 S 0.62566 0.02290 0.60563 1.00000
S10 S 0.62566 0.97710 0.39437 1.00000
S11 S 0.37434 0.47710 0.10563 1.00000
S12 S 0.37434 0.52290 0.89437 1.00000
S13 S 0.13867 0.12039 0.97583 1.00000
S14 S 0.13867 0.87961 0.02417 1.00000
S15 S 0.86133 0.37961 0.47583 1.00000
S16 S 0.86133 0.62039 0.52417 1.00000
O1 O 0.26382 0.50000 0.50000 1.00000
O2 O 0.73618 0.00000 0.00000 1.00000
O3 O 0.22867 0.00000 0.50000 1.00000
O4 O 0.77133 0.50000 0.00000 1.00000
