Mn5PbN6
Alexandria ALEXAlex-ID: agm035425035 · 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
AB5C6_216_spg12
PbN2 Pb MnN
2024-10-22 15:36:26.620754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035425035).
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 agm035425035
data_agm035425035
_cell_length_a 9.54865
_cell_length_b 9.54865
_cell_length_c 5.61920
_cell_angle_alpha 64.24980
_cell_angle_beta 64.24980
_cell_angle_gamma 17.22096
_cell_volume 136.25467
_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
Mn1 Mn 0.81159 0.81159 0.77971 1.00000
Mn2 Mn 0.18841 0.18841 0.22029 1.00000
Mn3 Mn 0.50000 0.50000 0.00000 1.00000
Mn4 Mn 0.81915 0.81915 0.27454 1.00000
Mn5 Mn 0.18085 0.18085 0.72546 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
N1 N 0.30626 0.30626 0.54238 1.00000
N2 N 0.69308 0.69308 0.96032 1.00000
N3 N 0.69374 0.69374 0.45762 1.00000
N4 N 0.92721 0.92721 0.11338 1.00000
N5 N 0.07279 0.07279 0.88662 1.00000
N6 N 0.30692 0.30692 0.03968 1.00000
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