Sc6HCN
Alexandria ALEXAlex-ID: agm005102425 · 空间群: P4_2nm (#102)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_13_spg102
Sc8C3N Sc6N5 ScH2 Sc
2022-08-07 18:10:33.863418
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102425).
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 agm005102425
data_agm005102425
_cell_length_a 5.51027
_cell_length_b 5.51027
_cell_length_c 9.88387
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 300.10534
_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 0.20963 0.79037 0.50563 1.00000
Sc2 Sc 0.79037 0.20963 0.50563 1.00000
Sc3 Sc 0.29037 0.29037 0.00563 1.00000
Sc4 Sc 0.70963 0.70963 0.00563 1.00000
Sc5 Sc 0.21314 0.78686 0.16120 1.00000
Sc6 Sc 0.78686 0.21314 0.16120 1.00000
Sc7 Sc 0.28686 0.28686 0.66120 1.00000
Sc8 Sc 0.71314 0.71314 0.66120 1.00000
Sc9 Sc 0.80525 0.19475 0.83149 1.00000
Sc10 Sc 0.19475 0.80525 0.83149 1.00000
Sc11 Sc 0.69475 0.69475 0.33149 1.00000
Sc12 Sc 0.30525 0.30525 0.33149 1.00000
H1 H 0.50000 0.50000 0.83637 1.00000
H2 H 0.00000 0.00000 0.33637 1.00000
C1 C 0.50000 0.50000 0.50282 1.00000
C2 C 0.00000 0.00000 0.00282 1.00000
N1 N 0.50000 0.50000 0.16418 1.00000
N2 N 0.00000 0.00000 0.66418 1.00000
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