NaYSiO4
Alexandria ALEXAlex-ID: agm019567090 · 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
ABCD4_32_spg62
NaYSiO4
2025-03-01 17:57:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019567090).
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 agm019567090
data_agm019567090
_cell_length_a 5.56685
_cell_length_b 6.78199
_cell_length_c 9.20674
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 347.59458
_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
Na1 Na 0.25000 0.16447 0.57118 1.00000
Na2 Na 0.75000 0.83553 0.42882 1.00000
Na3 Na 0.75000 0.33553 0.07118 1.00000
Na4 Na 0.25000 0.66447 0.92882 1.00000
Y1 Y 0.25000 0.51211 0.29693 1.00000
Y2 Y 0.75000 0.48789 0.70307 1.00000
Y3 Y 0.75000 0.98789 0.79693 1.00000
Y4 Y 0.25000 0.01211 0.20307 1.00000
Si1 Si 0.25000 0.22150 0.91159 1.00000
Si2 Si 0.75000 0.77850 0.08841 1.00000
Si3 Si 0.75000 0.27850 0.41159 1.00000
Si4 Si 0.25000 0.72150 0.58841 1.00000
O1 O 0.00860 0.26849 0.81332 1.00000
O2 O 0.99140 0.73151 0.18668 1.00000
O3 O 0.99140 0.23151 0.31332 1.00000
O4 O 0.50860 0.73151 0.18668 1.00000
O5 O 0.00860 0.76849 0.68668 1.00000
O6 O 0.49140 0.26849 0.81332 1.00000
O7 O 0.49140 0.76849 0.68668 1.00000
O8 O 0.50860 0.23151 0.31332 1.00000
O9 O 0.25000 0.98904 0.95648 1.00000
O10 O 0.75000 0.01096 0.04352 1.00000
O11 O 0.75000 0.51096 0.45648 1.00000
O12 O 0.25000 0.48904 0.54352 1.00000
O13 O 0.25000 0.84865 0.43593 1.00000
O14 O 0.75000 0.15135 0.56407 1.00000
O15 O 0.75000 0.65135 0.93593 1.00000
O16 O 0.25000 0.34865 0.06407 1.00000
