AlV3(FeN3)2
Alexandria ALEXAlex-ID: agm048447196 · 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_1_spg12
AlN VN FeN
2024-10-15 12:09:50.245690
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048447196).
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}
}
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# CIF generated by HEAS from Alexandria entry agm048447196
data_agm048447196
_cell_length_a 5.04368
_cell_length_b 5.04368
_cell_length_c 5.13305
_cell_angle_alpha 80.89185
_cell_angle_beta 80.89185
_cell_angle_gamma 120.15411
_cell_volume 107.07232
_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 0.00000 0.00000 0.50000 1.00000
V1 V 0.81819 0.18181 0.00000 1.00000
V2 V 0.18181 0.81819 0.00000 1.00000
V3 V 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.66610 0.33390 0.50000 1.00000
Fe2 Fe 0.33390 0.66610 0.50000 1.00000
N1 N 0.59925 0.91749 0.75045 1.00000
N2 N 0.76509 0.76509 0.24391 1.00000
N3 N 0.40075 0.08251 0.24955 1.00000
N4 N 0.91749 0.59925 0.75045 1.00000
N5 N 0.23491 0.23491 0.75609 1.00000
N6 N 0.08251 0.40075 0.24955 1.00000
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