Sc4H2N3
Alexandria ALEXAlex-ID: agm005688981 · 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
A2B3C4_30_spg12
Sc2H2N ScN
2023-06-27 03:25:07.578823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688981).
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 agm005688981
data_agm005688981
_cell_length_a 3.16442
_cell_length_b 5.56203
_cell_length_c 6.65234
_cell_angle_alpha 82.56063
_cell_angle_beta 76.24073
_cell_angle_gamma 73.47303
_cell_volume 108.78636
_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 0.75920 0.18273 0.29887 1.00000
Sc2 Sc 0.24080 0.81727 0.70113 1.00000
Sc3 Sc 0.41020 0.28568 0.89391 1.00000
Sc4 Sc 0.58980 0.71432 0.10609 1.00000
H1 H 0.64776 0.08336 0.62112 1.00000
H2 H 0.35224 0.91664 0.37888 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.18247 0.42923 0.20583 1.00000
N3 N 0.81753 0.57077 0.79417 1.00000
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