Mo7PdN12
Alexandria ALEXAlex-ID: agm013207556 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_431_spg2
MoPd8 Mo15N16 MoN2
2024-10-22 14:17:38.151856
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013207556).
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 agm013207556
data_agm013207556
_cell_length_a 6.67651
_cell_length_b 5.89430
_cell_length_c 8.17338
_cell_angle_alpha 110.52920
_cell_angle_beta 98.19904
_cell_angle_gamma 123.89393
_cell_volume 225.13708
_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
Mo1 Mo 0.66765 0.89972 0.17642 1.00000
Mo2 Mo 0.41487 0.41450 0.28727 1.00000
Mo3 Mo 0.12395 0.61797 0.39907 1.00000
Mo4 Mo 0.00000 0.00000 0.50000 1.00000
Mo5 Mo 0.87605 0.38203 0.60093 1.00000
Mo6 Mo 0.58513 0.58550 0.71273 1.00000
Mo7 Mo 0.33235 0.10028 0.82358 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
N1 N 0.75332 0.04971 0.97823 1.00000
N2 N 0.63935 0.50146 0.11534 1.00000
N3 N 0.07264 0.19758 0.31092 1.00000
N4 N 0.38254 0.10862 0.57665 1.00000
N5 N 0.78421 0.53852 0.26994 1.00000
N6 N 0.37968 0.97679 0.16982 1.00000
N7 N 0.62032 0.02321 0.83018 1.00000
N8 N 0.21579 0.46148 0.73006 1.00000
N9 N 0.61746 0.89138 0.42335 1.00000
N10 N 0.92736 0.80242 0.68908 1.00000
N11 N 0.36065 0.49854 0.88466 1.00000
N12 N 0.24668 0.95029 0.02177 1.00000
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