Na3Y2ScO6
Alexandria ALEXAlex-ID: agm004623937 · 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
AB2C3D6_175_spg12
NaYO2 NaScO2
2022-06-28 12:57:13.908043
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004623937).
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 agm004623937
data_agm004623937
_cell_length_a 5.80883
_cell_length_b 5.80883
_cell_length_c 5.88033
_cell_angle_alpha 99.39428
_cell_angle_beta 99.39428
_cell_angle_gamma 120.04649
_cell_volume 162.33012
_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 0.15988 0.84012 0.50000 1.00000
Na2 Na 0.84012 0.15988 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.33304 0.66696 0.00000 1.00000
Y2 Y 0.66696 0.33304 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
O1 O 0.93078 0.61270 0.79089 1.00000
O2 O 0.75044 0.75044 0.20700 1.00000
O3 O 0.06922 0.38730 0.20911 1.00000
O4 O 0.61270 0.93078 0.79089 1.00000
O5 O 0.24956 0.24956 0.79300 1.00000
O6 O 0.38730 0.06922 0.20911 1.00000
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