Ba2UMoN5
Alexandria ALEXAlex-ID: agm005163382 · 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
UN2 Ba5Mo2N7 MoN
2023-01-16 21:13:40.221921
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005163382).
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 agm005163382
data_agm005163382
_cell_length_a 3.65427
_cell_length_b 7.67169
_cell_length_c 11.88558
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.77832
_cell_volume 323.61732
_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
Ba1 Ba 0.85552 0.71103 0.82177 1.00000
Ba2 Ba 0.10435 0.20871 0.66957 1.00000
Ba3 Ba 0.14448 0.28897 0.32177 1.00000
Ba4 Ba 0.89565 0.79129 0.16957 1.00000
U1 U 0.79582 0.59165 0.52764 1.00000
U2 U 0.20418 0.40835 0.02764 1.00000
Mo1 Mo 0.54352 0.08703 0.94064 1.00000
Mo2 Mo 0.45648 0.91297 0.44064 1.00000
N1 N 0.33897 0.67794 0.00331 1.00000
N2 N 0.67659 0.35319 0.91370 1.00000
N3 N 0.49855 0.99710 0.80257 1.00000
N4 N 0.28680 0.57359 0.63551 1.00000
N5 N 0.95317 0.90634 0.50925 1.00000
N6 N 0.66103 0.32206 0.50331 1.00000
N7 N 0.32341 0.64681 0.41370 1.00000
N8 N 0.50145 0.00290 0.30257 1.00000
N9 N 0.71320 0.42641 0.13551 1.00000
N10 N 0.04683 0.09366 0.00925 1.00000
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