Sc3N2O
Alexandria ALEXAlex-ID: agm017369701 · 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
AB2C3_1824_spg62
Sc3N2O
2025-04-14 04:58:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017369701).
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 agm017369701
data_agm017369701
_cell_length_a 4.51017
_cell_length_b 6.35392
_cell_length_c 9.53513
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 273.25075
_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
Sc1 Sc 0.25000 0.13009 0.08665 1.00000
Sc2 Sc 0.25000 0.63009 0.41335 1.00000
Sc3 Sc 0.25000 0.12053 0.41388 1.00000
Sc4 Sc 0.25000 0.62053 0.08612 1.00000
Sc5 Sc 0.25000 0.12495 0.75092 1.00000
Sc6 Sc 0.25000 0.62495 0.74908 1.00000
Sc7 Sc 0.75000 0.37505 0.25092 1.00000
Sc8 Sc 0.75000 0.87505 0.24908 1.00000
Sc9 Sc 0.75000 0.37947 0.91388 1.00000
Sc10 Sc 0.75000 0.87947 0.58612 1.00000
Sc11 Sc 0.75000 0.36991 0.58665 1.00000
Sc12 Sc 0.75000 0.86991 0.91335 1.00000
N1 N 0.25000 0.37554 0.25047 1.00000
N2 N 0.25000 0.87554 0.24953 1.00000
N3 N 0.25000 0.37206 0.91679 1.00000
N4 N 0.25000 0.87206 0.58321 1.00000
N5 N 0.75000 0.12794 0.41679 1.00000
N6 N 0.75000 0.62794 0.08321 1.00000
N7 N 0.75000 0.12446 0.75047 1.00000
N8 N 0.75000 0.62446 0.74953 1.00000
O1 O 0.25000 0.37658 0.58344 1.00000
O2 O 0.25000 0.87658 0.91656 1.00000
O3 O 0.75000 0.12342 0.08344 1.00000
O4 O 0.75000 0.62342 0.41656 1.00000
