Ac2UGaN5
Alexandria ALEXAlex-ID: agm005161189 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Ac2UN4 GaN
2023-01-16 18:20:55.182178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005161189).
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 agm005161189
data_agm005161189
_cell_length_a 3.56373
_cell_length_b 7.60535
_cell_length_c 10.95209
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.54984
_cell_volume 288.57716
_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
Ac1 Ac 0.87163 0.74325 0.81667 1.00000
Ac2 Ac 0.10468 0.20935 0.68239 1.00000
Ac3 Ac 0.12837 0.25675 0.31667 1.00000
Ac4 Ac 0.89532 0.79065 0.18239 1.00000
U1 U 0.79568 0.59137 0.52011 1.00000
U2 U 0.20432 0.40863 0.02011 1.00000
Ga1 Ga 0.54852 0.09703 0.94401 1.00000
Ga2 Ga 0.45148 0.90297 0.44401 1.00000
N1 N 0.34342 0.68685 0.00626 1.00000
N2 N 0.68888 0.37776 0.89365 1.00000
N3 N 0.49574 0.99148 0.78577 1.00000
N4 N 0.28627 0.57255 0.64249 1.00000
N5 N 0.94647 0.89294 0.53262 1.00000
N6 N 0.65658 0.31315 0.50626 1.00000
N7 N 0.31112 0.62224 0.39365 1.00000
N8 N 0.50426 0.00852 0.28577 1.00000
N9 N 0.71373 0.42745 0.14249 1.00000
N10 N 0.05353 0.10706 0.03262 1.00000
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