Mn(C4N3)2
Alexandria ALEXAlex-ID: agm005283147 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_37_spg164
N2 C MnN
2023-05-06 21:28:38.199236
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283147).
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 agm005283147
data_agm005283147
_cell_length_a 7.25323
_cell_length_b 7.25323
_cell_length_c 5.66919
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 258.29443
_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 0.00000 0.00000 0.50000 1.00000
C1 C 0.66667 0.33333 0.74455 1.00000
C2 C 0.77774 0.55547 0.71949 1.00000
C3 C 0.77774 0.22226 0.71949 1.00000
C4 C 0.44453 0.22226 0.71949 1.00000
C5 C 0.33333 0.66667 0.25545 1.00000
C6 C 0.55547 0.77774 0.28051 1.00000
C7 C 0.22226 0.44453 0.28051 1.00000
C8 C 0.22226 0.77774 0.28051 1.00000
N1 N 0.86972 0.73945 0.68291 1.00000
N2 N 0.86972 0.13028 0.68291 1.00000
N3 N 0.26055 0.13028 0.68291 1.00000
N4 N 0.73945 0.86972 0.31709 1.00000
N5 N 0.13028 0.26055 0.31709 1.00000
N6 N 0.13028 0.86972 0.31709 1.00000
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