Pa3Mn(MoN3)2
Alexandria ALEXAlex-ID: agm045759358 · 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
AB2C3D6_42_spg12
Pa7MnN12 Mo2N Mn3Mo3N Mo
2024-10-15 01:47:43.565593
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045759358).
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 agm045759358
data_agm045759358
_cell_length_a 5.97669
_cell_length_b 5.97669
_cell_length_c 5.27057
_cell_angle_alpha 79.04464
_cell_angle_beta 79.04464
_cell_angle_gamma 119.75338
_cell_volume 151.27721
_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
Pa1 Pa 0.83342 0.16658 0.50000 1.00000
Pa2 Pa 0.16658 0.83342 0.50000 1.00000
Pa3 Pa 0.50000 0.50000 0.50000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.66649 0.33351 0.00000 1.00000
Mo2 Mo 0.33351 0.66649 0.00000 1.00000
N1 N 0.58936 0.92265 0.23304 1.00000
N2 N 0.74532 0.74532 0.76434 1.00000
N3 N 0.41064 0.07735 0.76696 1.00000
N4 N 0.92265 0.58936 0.23304 1.00000
N5 N 0.25468 0.25468 0.23566 1.00000
N6 N 0.07735 0.41064 0.76696 1.00000
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