Al6HC2N3
Alexandria ALEXAlex-ID: agm006758016 · 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_125_spg2
Al4C3 H4C Al AlN
2024-01-28 18:46:37.730468
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006758016).
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 agm006758016
data_agm006758016
_cell_length_a 6.40734
_cell_length_b 6.40734
_cell_length_c 6.02317
_cell_angle_alpha 75.77509
_cell_angle_beta 75.77509
_cell_angle_gamma 27.05503
_cell_volume 108.82071
_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
Al1 Al 0.67528 0.67528 0.40571 1.00000
Al2 Al 0.33064 0.33064 0.06705 1.00000
Al3 Al 0.32472 0.32472 0.59429 1.00000
Al4 Al 0.00036 0.00036 0.77686 1.00000
Al5 Al 0.99964 0.99964 0.22314 1.00000
Al6 Al 0.66936 0.66936 0.93295 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
C1 C 0.16147 0.16147 0.17997 1.00000
C2 C 0.83853 0.83853 0.82003 1.00000
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.15717 0.15717 0.65473 1.00000
N3 N 0.84283 0.84283 0.34527 1.00000
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