K2W3SeO12
Alexandria ALEXAlex-ID: agm032150124 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_92_spg173
K2W3SeO12
2024-12-22 15:44:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032150124).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm032150124
data_agm032150124
_cell_length_a 7.35716
_cell_length_b 7.35716
_cell_length_c 12.33896
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 578.40197
_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 0.66667 0.33333 0.53244 1.00000
K2 K 0.33333 0.66667 0.03244 1.00000
K3 K 0.66667 0.33333 0.94396 1.00000
K4 K 0.33333 0.66667 0.44396 1.00000
W1 W 0.66129 0.83065 0.76375 1.00000
W2 W 0.16935 0.33871 0.76375 1.00000
W3 W 0.33871 0.16935 0.26375 1.00000
W4 W 0.16935 0.83065 0.76375 1.00000
W5 W 0.83065 0.66129 0.26375 1.00000
W6 W 0.83065 0.16935 0.26375 1.00000
Se1 Se 0.00000 0.00000 0.99439 1.00000
Se2 Se 0.00000 0.00000 0.49439 1.00000
O1 O 0.75132 0.87566 0.93474 1.00000
O2 O 0.12434 0.24868 0.93474 1.00000
O3 O 0.24868 0.12434 0.43474 1.00000
O4 O 0.12434 0.87566 0.93474 1.00000
O5 O 0.87566 0.75132 0.43474 1.00000
O6 O 0.87566 0.12434 0.43474 1.00000
O7 O 0.45649 0.54351 0.80968 1.00000
O8 O 0.08701 0.54351 0.80968 1.00000
O9 O 0.54351 0.45649 0.30968 1.00000
O10 O 0.45649 0.91299 0.80968 1.00000
O11 O 0.91299 0.45649 0.30968 1.00000
O12 O 0.54351 0.08701 0.30968 1.00000
O13 O 0.59667 0.79834 0.62425 1.00000
O14 O 0.20166 0.40333 0.62425 1.00000
O15 O 0.40333 0.20166 0.12425 1.00000
O16 O 0.20166 0.79834 0.62425 1.00000
O17 O 0.79834 0.59667 0.12425 1.00000
O18 O 0.79834 0.20166 0.12425 1.00000
O19 O 0.87517 0.12483 0.75194 1.00000
O20 O 0.24966 0.12483 0.75194 1.00000
O21 O 0.12483 0.87517 0.25194 1.00000
O22 O 0.87517 0.75034 0.75194 1.00000
O23 O 0.75034 0.87517 0.25194 1.00000
O24 O 0.12483 0.24966 0.25194 1.00000
