K2Na3SiAs3
Alexandria ALEXAlex-ID: agm031879110 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_25_spg62
K2Na3SiAs3
2024-09-30 15:02:52.516655
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031879110).
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 agm031879110
data_agm031879110
_cell_length_a 4.90786
_cell_length_b 13.62224
_cell_length_c 15.14399
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1012.46728
_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 0.25000 0.94380 0.79715 1.00000
K2 K 0.75000 0.05620 0.20285 1.00000
K3 K 0.75000 0.44380 0.70285 1.00000
K4 K 0.25000 0.55620 0.29715 1.00000
K5 K 0.25000 0.13833 0.01052 1.00000
K6 K 0.75000 0.86167 0.98948 1.00000
K7 K 0.75000 0.63833 0.48948 1.00000
K8 K 0.25000 0.36167 0.51052 1.00000
Na1 Na 0.25000 0.42841 0.06014 1.00000
Na2 Na 0.75000 0.57159 0.93986 1.00000
Na3 Na 0.75000 0.92841 0.43986 1.00000
Na4 Na 0.25000 0.07159 0.56014 1.00000
Na5 Na 0.25000 0.82022 0.58474 1.00000
Na6 Na 0.75000 0.17978 0.41526 1.00000
Na7 Na 0.75000 0.32022 0.91526 1.00000
Na8 Na 0.25000 0.67978 0.08474 1.00000
Na9 Na 0.25000 0.23357 0.75702 1.00000
Na10 Na 0.75000 0.76643 0.24298 1.00000
Na11 Na 0.75000 0.73357 0.74298 1.00000
Na12 Na 0.25000 0.26643 0.25702 1.00000
Si1 Si 0.25000 0.58709 0.79750 1.00000
Si2 Si 0.75000 0.41291 0.20250 1.00000
Si3 Si 0.75000 0.08709 0.70250 1.00000
Si4 Si 0.25000 0.91291 0.29750 1.00000
As1 As 0.25000 0.60762 0.64604 1.00000
As2 As 0.75000 0.39238 0.35396 1.00000
As3 As 0.75000 0.10762 0.85396 1.00000
As4 As 0.25000 0.89238 0.14604 1.00000
As5 As 0.25000 0.43199 0.86072 1.00000
As6 As 0.75000 0.56801 0.13928 1.00000
As7 As 0.75000 0.93199 0.63928 1.00000
As8 As 0.25000 0.06801 0.36072 1.00000
As9 As 0.25000 0.72105 0.88961 1.00000
As10 As 0.75000 0.27895 0.11039 1.00000
As11 As 0.75000 0.22105 0.61039 1.00000
As12 As 0.25000 0.77895 0.38961 1.00000
