ScSi(PN3)2
Alexandria ALEXAlex-ID: agm004977151 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_389_spg15
N2 Si3N4 ScN P3N5
2022-07-29 01:09:37.301305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004977151).
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 agm004977151
data_agm004977151
_cell_length_a 5.46159
_cell_length_b 6.76912
_cell_length_c 6.76912
_cell_angle_alpha 89.92714
_cell_angle_beta 72.08435
_cell_angle_gamma 72.08435
_cell_volume 225.36677
_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 0.87963 0.12037 1.00000
Sc2 Sc 0.75000 0.12037 0.87963 1.00000
Si1 Si 0.25000 0.19799 0.80201 1.00000
Si2 Si 0.75000 0.80201 0.19799 1.00000
P1 P 0.34296 0.76388 0.60393 1.00000
P2 P 0.15704 0.39607 0.23612 1.00000
P3 P 0.65704 0.23612 0.39607 1.00000
P4 P 0.84296 0.60393 0.76388 1.00000
N1 N 0.19182 0.95742 0.79212 1.00000
N2 N 0.30818 0.20788 0.04258 1.00000
N3 N 0.80818 0.04258 0.20788 1.00000
N4 N 0.69182 0.79212 0.95742 1.00000
N5 N 0.43581 0.82446 0.36647 1.00000
N6 N 0.06419 0.63353 0.17554 1.00000
N7 N 0.56419 0.17554 0.63353 1.00000
N8 N 0.93581 0.36647 0.82446 1.00000
N9 N 0.10858 0.65739 0.61585 1.00000
N10 N 0.39142 0.38415 0.34261 1.00000
N11 N 0.89142 0.34261 0.38415 1.00000
N12 N 0.60858 0.61585 0.65739 1.00000
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