K2Zn(SeO5)2
Alexandria ALEXAlex-ID: agm005282680 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D10_89_spg2
ZnSeO4 K2Se2O7 K2Zn(SeO4)2 KO12
2023-05-07 01:46:19.135634
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282680).
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 agm005282680
data_agm005282680
_cell_length_a 5.23093
_cell_length_b 6.73539
_cell_length_c 7.95202
_cell_angle_alpha 106.46799
_cell_angle_beta 84.54257
_cell_angle_gamma 104.10742
_cell_volume 260.47042
_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 0.24729 0.72367 0.32240 1.00000
K2 K 0.75271 0.27633 0.67760 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.41803 0.70975 0.79656 1.00000
Se2 Se 0.58197 0.29025 0.20344 1.00000
O1 O 0.41223 0.87155 0.66642 1.00000
O2 O 0.58777 0.12845 0.33358 1.00000
O3 O 0.28936 0.45981 0.69231 1.00000
O4 O 0.71064 0.54019 0.30769 1.00000
O5 O 0.73542 0.72615 0.83665 1.00000
O6 O 0.26458 0.27385 0.16335 1.00000
O7 O 0.25653 0.79299 0.98675 1.00000
O8 O 0.74347 0.20701 0.01325 1.00000
O9 O 0.90521 0.97313 0.24710 1.00000
O10 O 0.09479 0.02687 0.75290 1.00000
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