K2SnSeO
Alexandria ALEXAlex-ID: agm005000841 · 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_1576_spg11
K3SnSe3 K2Sn2O3 K2Se Sn
2022-07-04 23:11:06.675864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005000841).
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 agm005000841
data_agm005000841
_cell_length_a 4.19304
_cell_length_b 7.80980
_cell_length_c 9.29807
_cell_angle_alpha 106.59255
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 291.80360
_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
K1 K 0.75000 0.74249 0.62574 1.00000
K2 K 0.75000 0.87702 0.09000 1.00000
K3 K 0.25000 0.25751 0.37426 1.00000
K4 K 0.25000 0.12298 0.91000 1.00000
Sn1 Sn 0.25000 0.52271 0.85764 1.00000
Sn2 Sn 0.75000 0.47729 0.14236 1.00000
Se1 Se 0.25000 0.66756 0.32977 1.00000
Se2 Se 0.75000 0.33244 0.67023 1.00000
O1 O 0.25000 0.77774 0.84550 1.00000
O2 O 0.75000 0.22226 0.15450 1.00000
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