KNaTeO3
Alexandria ALEXAlex-ID: agm078933332 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_68_spg2
K2TeO3 Na2TeO3
2025-01-09 21:02:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078933332).
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
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# CIF generated by HEAS from Alexandria entry agm078933332
data_agm078933332
_cell_length_a 5.25913
_cell_length_b 5.44056
_cell_length_c 8.25282
_cell_angle_alpha 90.00000
_cell_angle_beta 108.80484
_cell_angle_gamma 90.00000
_cell_volume 223.53016
_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 0.09015 0.72497 0.67574 1.00000
K2 K 0.90985 0.22497 0.32426 1.00000
Na1 Na 0.25839 0.21686 0.99604 1.00000
Na2 Na 0.74161 0.71686 0.00396 1.00000
Te1 Te 0.36548 0.70137 0.28252 1.00000
Te2 Te 0.63452 0.20137 0.71748 1.00000
O1 O 0.28754 0.76846 0.04568 1.00000
O2 O 0.71246 0.26846 0.95432 1.00000
O3 O 0.39324 0.35536 0.27974 1.00000
O4 O 0.60676 0.85536 0.72026 1.00000
O5 O 0.98315 0.23279 0.69794 1.00000
O6 O 0.01685 0.73279 0.30206 1.00000
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