AcBSO2
Alexandria ALEXAlex-ID: agm005014403 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1631_spg11
Ac(BO2)3 Ac2S3
2022-07-03 22:21:25.176689
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014403).
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 agm005014403
data_agm005014403
_cell_length_a 5.05413
_cell_length_b 5.91198
_cell_length_c 5.97240
_cell_angle_alpha 103.32892
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 173.64785
_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
Ac1 Ac 0.75000 0.26592 0.70282 1.00000
Ac2 Ac 0.25000 0.73408 0.29718 1.00000
B1 B 0.25000 0.93352 0.85772 1.00000
B2 B 0.75000 0.06648 0.14228 1.00000
S1 S 0.75000 0.41108 0.23415 1.00000
S2 S 0.25000 0.58892 0.76585 1.00000
O1 O 0.75000 0.97126 0.91605 1.00000
O2 O 0.25000 0.02874 0.08395 1.00000
O3 O 0.25000 0.03989 0.67502 1.00000
O4 O 0.75000 0.96011 0.32498 1.00000
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