Sr6FeC2N7
Alexandria ALEXAlex-ID: agm003240474 · 空间群: P2_12_12 (#18)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D7_4_spg18
Sr2N Sr3FeN3 SrCN2 Fe
2021-12-13 06:58:58.003437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003240474).
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 agm003240474
data_agm003240474
_cell_length_a 3.86303
_cell_length_b 9.95826
_cell_length_c 14.87560
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 572.25033
_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
Sr1 Sr 0.05539 0.57029 0.10991 1.00000
Sr2 Sr 0.44241 0.75552 0.44334 1.00000
Sr3 Sr 0.94461 0.92971 0.60991 1.00000
Sr4 Sr 0.55759 0.74448 0.94334 1.00000
Sr5 Sr 0.48896 0.09712 0.83433 1.00000
Sr6 Sr 0.55759 0.25552 0.05666 1.00000
Sr7 Sr 0.05539 0.42971 0.89009 1.00000
Sr8 Sr 0.44241 0.24448 0.55666 1.00000
Sr9 Sr 0.94461 0.07029 0.39009 1.00000
Sr10 Sr 0.48896 0.90288 0.16567 1.00000
Sr11 Sr 0.51104 0.59712 0.66567 1.00000
Sr12 Sr 0.51104 0.40288 0.33433 1.00000
Fe1 Fe 0.97921 0.50000 0.50000 1.00000
Fe2 Fe 0.02079 0.00000 0.00000 1.00000
C1 C 0.81561 0.72676 0.28040 1.00000
C2 C 0.18439 0.22676 0.21960 1.00000
C3 C 0.18439 0.77324 0.78040 1.00000
C4 C 0.81561 0.27324 0.71960 1.00000
N1 N 0.97576 0.66746 0.55523 1.00000
N2 N 0.96545 0.17095 0.69148 1.00000
N3 N 0.63879 0.36716 0.74954 1.00000
N4 N 0.02424 0.83254 0.05523 1.00000
N5 N 0.02424 0.16746 0.94477 1.00000
N6 N 0.36121 0.13284 0.24954 1.00000
N7 N 0.36121 0.86716 0.75046 1.00000
N8 N 0.96545 0.82905 0.30852 1.00000
N9 N 0.03455 0.32905 0.19148 1.00000
N10 N 0.63879 0.63284 0.25046 1.00000
N11 N 0.56338 0.50000 0.00000 1.00000
N12 N 0.03455 0.67095 0.80852 1.00000
N13 N 0.97576 0.33254 0.44477 1.00000
N14 N 0.43662 0.00000 0.50000 1.00000
