KNa3O
Alexandria ALEXAlex-ID: agm071156444 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_10381_spg96
Na2O K KNa2
2024-08-18 15:40:23.495137
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071156444).
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 agm071156444
data_agm071156444
_cell_length_a 11.16155
_cell_length_b 11.16155
_cell_length_c 11.16155
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1390.50710
_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 0.88199 0.88199 0.88199 1.00000
K2 K 0.61801 0.11801 0.38199 1.00000
K3 K 0.11801 0.38199 0.61801 1.00000
K4 K 0.38199 0.61801 0.11801 1.00000
K5 K 0.13199 0.63199 0.86801 1.00000
K6 K 0.36801 0.36801 0.36801 1.00000
K7 K 0.63199 0.86801 0.13199 1.00000
K8 K 0.86801 0.13199 0.63199 1.00000
Na1 Na 0.35239 0.13544 0.12179 1.00000
Na2 Na 0.14761 0.86456 0.62179 1.00000
Na3 Na 0.64761 0.63544 0.37821 1.00000
Na4 Na 0.85239 0.36456 0.87821 1.00000
Na5 Na 0.12179 0.35239 0.13544 1.00000
Na6 Na 0.62179 0.14761 0.86456 1.00000
Na7 Na 0.37821 0.64761 0.63544 1.00000
Na8 Na 0.87821 0.85239 0.36456 1.00000
Na9 Na 0.13544 0.12179 0.35239 1.00000
Na10 Na 0.86456 0.62179 0.14761 1.00000
Na11 Na 0.63544 0.37821 0.64761 1.00000
Na12 Na 0.36456 0.87821 0.85239 1.00000
Na13 Na 0.38544 0.10239 0.62821 1.00000
Na14 Na 0.11456 0.89761 0.12821 1.00000
Na15 Na 0.88544 0.39761 0.37179 1.00000
Na16 Na 0.61456 0.60239 0.87179 1.00000
Na17 Na 0.60239 0.87179 0.61456 1.00000
Na18 Na 0.39761 0.37179 0.88544 1.00000
Na19 Na 0.89761 0.12821 0.11456 1.00000
Na20 Na 0.10239 0.62821 0.38544 1.00000
Na21 Na 0.37179 0.88544 0.39761 1.00000
Na22 Na 0.87179 0.61456 0.60239 1.00000
Na23 Na 0.62821 0.38544 0.10239 1.00000
Na24 Na 0.12821 0.11456 0.89761 1.00000
O1 O 0.00802 0.00802 0.00802 1.00000
O2 O 0.49198 0.99198 0.50802 1.00000
O3 O 0.99198 0.50802 0.49198 1.00000
O4 O 0.50802 0.49198 0.99198 1.00000
O5 O 0.25802 0.75802 0.74198 1.00000
O6 O 0.24198 0.24198 0.24198 1.00000
O7 O 0.75802 0.74198 0.25802 1.00000
O8 O 0.74198 0.25802 0.75802 1.00000
