Ba12Sn5O2
Alexandria ALEXAlex-ID: agm003368482 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_71_spg12
Ba3SnO Ba2Sn
2022-02-07 10:01:12.992398
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003368482).
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 agm003368482
data_agm003368482
_cell_length_a 9.37607
_cell_length_b 10.12257
_cell_length_c 11.18716
_cell_angle_alpha 106.69820
_cell_angle_beta 90.00000
_cell_angle_gamma 117.58908
_cell_volume 890.21546
_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 0.03068 0.06136 0.18713 1.00000
Ba2 Ba 0.14298 0.71985 0.94710 1.00000
Ba3 Ba 0.57687 0.71985 0.94710 1.00000
Ba4 Ba 0.06971 0.66571 0.41270 1.00000
Ba5 Ba 0.59600 0.66571 0.41270 1.00000
Ba6 Ba 0.51929 0.03857 0.69985 1.00000
Ba7 Ba 0.48071 0.96143 0.30015 1.00000
Ba8 Ba 0.93029 0.33429 0.58730 1.00000
Ba9 Ba 0.40400 0.33429 0.58730 1.00000
Ba10 Ba 0.85702 0.28015 0.05290 1.00000
Ba11 Ba 0.42313 0.28015 0.05290 1.00000
Ba12 Ba 0.96932 0.93864 0.81287 1.00000
Sn1 Sn 0.32858 0.65716 0.66253 1.00000
Sn2 Sn 0.27802 0.55604 0.15608 1.00000
Sn3 Sn 0.00000 0.00000 0.50000 1.00000
Sn4 Sn 0.72198 0.44396 0.84392 1.00000
Sn5 Sn 0.67142 0.34284 0.33747 1.00000
O1 O 0.82414 0.00000 0.00000 1.00000
O2 O 0.17586 1.00000 1.00000 1.00000
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