K2SnGeO5
Alexandria ALEXAlex-ID: agm005149169 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_292_spg36
K2Sn3O7 K2Sn(GeO3)3 K2GeO3
2023-01-17 13:36:05.809110
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149169).
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 agm005149169
data_agm005149169
_cell_length_a 3.20126
_cell_length_b 8.06672
_cell_length_c 12.21931
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.44481
_cell_volume 309.27319
_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 0.86625 0.73249 0.82861 1.00000
K2 K 0.07852 0.15705 0.64441 1.00000
K3 K 0.13375 0.26751 0.32861 1.00000
K4 K 0.92148 0.84295 0.14441 1.00000
Sn1 Sn 0.77717 0.55434 0.54442 1.00000
Sn2 Sn 0.22283 0.44566 0.04442 1.00000
Ge1 Ge 0.56961 0.13922 0.92219 1.00000
Ge2 Ge 0.43039 0.86078 0.42219 1.00000
O1 O 0.34143 0.68286 0.00650 1.00000
O2 O 0.68389 0.36778 0.92416 1.00000
O3 O 0.51406 0.02812 0.80392 1.00000
O4 O 0.30023 0.60047 0.64733 1.00000
O5 O 0.94320 0.88640 0.50242 1.00000
O6 O 0.65857 0.31714 0.50650 1.00000
O7 O 0.31611 0.63222 0.42416 1.00000
O8 O 0.48594 0.97188 0.30392 1.00000
O9 O 0.69977 0.39953 0.14733 1.00000
O10 O 0.05680 0.11360 0.00242 1.00000
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