BeSO8
Alexandria ALEXAlex-ID: agm005526328 · 空间群: I-4c2 (#120)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_32_spg120
BeSO4 SO12 BeO
2023-11-03 17:32:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005526328).
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 agm005526328
data_agm005526328
_cell_length_a 8.43901
_cell_length_b 8.43901
_cell_length_c 8.43901
_cell_angle_alpha 131.08366
_cell_angle_beta 131.08366
_cell_angle_gamma 71.68019
_cell_volume 334.06513
_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
Be1 Be 0.25000 0.25000 0.00000 1.00000
Be2 Be 0.75000 0.75000 0.00000 1.00000
S1 S 0.50000 0.00000 0.50000 1.00000
S2 S 0.00000 0.50000 0.50000 1.00000
O1 O 0.94750 0.61512 0.68375 1.00000
O2 O 0.93137 0.26375 0.31625 1.00000
O3 O 0.43137 0.11512 0.66762 1.00000
O4 O 0.44750 0.76375 0.33238 1.00000
O5 O 0.38488 0.06863 0.33238 1.00000
O6 O 0.73625 0.05250 0.66762 1.00000
O7 O 0.88488 0.55250 0.31625 1.00000
O8 O 0.23625 0.56863 0.68375 1.00000
O9 O 0.48132 0.37205 0.29246 1.00000
O10 O 0.07958 0.18886 0.70754 1.00000
O11 O 0.57958 0.87205 0.89072 1.00000
O12 O 0.98132 0.68886 0.10928 1.00000
O13 O 0.62795 0.92042 0.10928 1.00000
O14 O 0.81114 0.51868 0.89072 1.00000
O15 O 0.12795 0.01868 0.70754 1.00000
O16 O 0.31114 0.42042 0.29246 1.00000
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