U3Cr2FeN6
Alexandria ALEXAlex-ID: agm045557688 · 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
CrFe11 Cr2N U4N7 Cr
2024-10-22 13:48:05.063180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045557688).
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
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# CIF generated by HEAS from Alexandria entry agm045557688
data_agm045557688
_cell_length_a 5.78222
_cell_length_b 5.78222
_cell_length_c 5.14555
_cell_angle_alpha 79.36039
_cell_angle_beta 79.36039
_cell_angle_gamma 120.15157
_cell_volume 138.19641
_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
U1 U 0.83932 0.16068 0.00000 1.00000
U2 U 0.16068 0.83932 0.00000 1.00000
U3 U 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.66683 0.33317 0.50000 1.00000
Cr2 Cr 0.33317 0.66683 0.50000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
N1 N 0.57460 0.92334 0.73012 1.00000
N2 N 0.72715 0.72715 0.28671 1.00000
N3 N 0.42540 0.07666 0.26988 1.00000
N4 N 0.92334 0.57460 0.73012 1.00000
N5 N 0.27285 0.27285 0.71329 1.00000
N6 N 0.07666 0.42540 0.26988 1.00000
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