BaSb(SO4)2
Alexandria ALEXAlex-ID: agm004874396 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_323_spg148
Sb2S2O9 Sb6S2O15 S8O BaSO4
2023-01-07 16:48:40.780682
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004874396).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004874396
data_agm004874396
_cell_length_a 5.03015
_cell_length_b 5.03015
_cell_length_c 8.94107
_cell_angle_alpha 73.66253
_cell_angle_beta 73.66253
_cell_angle_gamma 60.00000
_cell_volume 185.29837
_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 0.50000 0.50000 0.50000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
S1 S 0.24519 0.24519 0.26442 1.00000
S2 S 0.75481 0.75481 0.73558 1.00000
O1 O 0.18606 0.18606 0.44181 1.00000
O2 O 0.54604 0.26381 0.20979 1.00000
O3 O 0.81394 0.81394 0.55819 1.00000
O4 O 0.98036 0.54604 0.20979 1.00000
O5 O 0.01964 0.45396 0.79021 1.00000
O6 O 0.26381 0.98036 0.20979 1.00000
O7 O 0.73619 0.01964 0.79021 1.00000
O8 O 0.45396 0.73619 0.79021 1.00000
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