V8Fe3N8
Alexandria ALEXAlex-ID: agm005526166 · 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
A3B8C8_7_spg12
Fe VN
2023-08-14 15:00:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005526166).
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 agm005526166
data_agm005526166
_cell_length_a 8.22539
_cell_length_b 4.02980
_cell_length_c 5.91459
_cell_angle_alpha 90.00000
_cell_angle_beta 75.49742
_cell_angle_gamma 75.82047
_cell_volume 183.62606
_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
N1 N 0.18768 0.90616 0.04148 1.00000
N2 N 0.81232 0.09384 0.95852 1.00000
N3 N 0.29414 0.85293 0.50741 1.00000
N4 N 0.70586 0.14707 0.49259 1.00000
N5 N 0.59501 0.70250 0.83794 1.00000
N6 N 0.40499 0.29750 0.16206 1.00000
N7 N 0.07101 0.46449 0.77226 1.00000
N8 N 0.92899 0.53551 0.22774 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.37890 0.81055 0.77132 1.00000
Fe3 Fe 0.62110 0.18945 0.22868 1.00000
V1 V 0.07533 0.96233 0.74979 1.00000
V2 V 0.92467 0.03767 0.25021 1.00000
V3 V 0.69373 0.65314 0.48812 1.00000
V4 V 0.30627 0.34686 0.51188 1.00000
V5 V 0.81415 0.59292 0.95499 1.00000
V6 V 0.18585 0.40708 0.04501 1.00000
V7 V 0.58067 0.20967 0.81930 1.00000
V8 V 0.41933 0.79033 0.18070 1.00000
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