K2Th(SbO3)2
Alexandria ALEXAlex-ID: agm004577331 · 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
AB2C2D6_301_spg147
KSbO2 ThO2
2022-06-24 16:51:45.624891
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577331).
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 agm004577331
data_agm004577331
_cell_length_a 6.24811
_cell_length_b 6.24591
_cell_length_c 7.40456
_cell_angle_alpha 92.63942
_cell_angle_beta 90.00000
_cell_angle_gamma 120.01163
_cell_volume 249.86682
_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 0.82796 0.65591 0.34206 1.00000
K2 K 0.17204 0.34409 0.65794 1.00000
Th1 Th 0.50000 0.00000 0.50000 1.00000
Sb1 Sb 0.84484 0.68968 0.80921 1.00000
Sb2 Sb 0.15516 0.31032 0.19079 1.00000
O1 O 0.68492 0.36983 0.66997 1.00000
O2 O 0.31486 0.16334 0.32710 1.00000
O3 O 0.15153 0.83666 0.67290 1.00000
O4 O 0.68514 0.83666 0.67290 1.00000
O5 O 0.84847 0.16334 0.32710 1.00000
O6 O 0.31508 0.63017 0.33003 1.00000
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