Cr3N4
Alexandria ALEXAlex-ID: agm005242593 · 空间群: P31c (#159)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_72_spg159
CrN2 CrN
2023-05-11 18:31:53.475364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242593).
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 agm005242593
data_agm005242593
_cell_length_a 8.18677
_cell_length_b 8.18677
_cell_length_c 6.04238
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 350.72290
_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
Cr1 Cr 0.56751 0.08144 0.79343 1.00000
Cr2 Cr 0.51393 0.43249 0.79343 1.00000
Cr3 Cr 0.91856 0.48607 0.79343 1.00000
Cr4 Cr 0.43249 0.51393 0.29343 1.00000
Cr5 Cr 0.48607 0.91856 0.29343 1.00000
Cr6 Cr 0.08144 0.56751 0.29343 1.00000
Cr7 Cr 0.08782 0.25499 0.02248 1.00000
Cr8 Cr 0.16717 0.91218 0.02248 1.00000
Cr9 Cr 0.74501 0.83283 0.02248 1.00000
Cr10 Cr 0.91218 0.16717 0.52248 1.00000
Cr11 Cr 0.83283 0.74501 0.52248 1.00000
Cr12 Cr 0.25499 0.08782 0.52248 1.00000
N1 N 0.04434 0.65182 0.02428 1.00000
N2 N 0.60748 0.95566 0.02428 1.00000
N3 N 0.34818 0.39252 0.02428 1.00000
N4 N 0.95566 0.60748 0.52428 1.00000
N5 N 0.39252 0.34818 0.52428 1.00000
N6 N 0.65182 0.04434 0.52428 1.00000
N7 N 0.00095 0.31409 0.77206 1.00000
N8 N 0.31314 0.99905 0.77206 1.00000
N9 N 0.68591 0.68686 0.77206 1.00000
N10 N 0.99905 0.31314 0.27206 1.00000
N11 N 0.68686 0.68591 0.27206 1.00000
N12 N 0.31409 0.00095 0.27206 1.00000
N13 N 0.00000 0.00000 0.02095 1.00000
N14 N 0.00000 0.00000 0.52095 1.00000
N15 N 0.33333 0.66667 0.35671 1.00000
N16 N 0.66667 0.33333 0.85671 1.00000
