MnNb6Mo5
Alexandria ALEXAlex-ID: agm006113121 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_55_spg71
Nb3Mo2 Mn2Nb NbMo
2023-09-01 09:57:27.490693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113121).
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 agm006113121
data_agm006113121
_cell_length_a 4.55125
_cell_length_b 6.42015
_cell_length_c 7.86238
_cell_angle_alpha 114.09685
_cell_angle_beta 106.82374
_cell_angle_gamma 90.00050
_cell_volume 198.89592
_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
Nb1 Nb 0.83537 0.58730 0.67073 1.00000
Nb2 Nb 0.83536 0.08343 0.67073 1.00000
Nb3 Nb 0.50000 0.75386 0.00000 1.00000
Nb4 Nb 0.50000 0.24614 1.00000 1.00000
Nb5 Nb 0.16464 0.91657 0.32927 1.00000
Nb6 Nb 0.16463 0.41270 0.32927 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.66522 0.16522 0.33043 1.00000
Mo2 Mo 0.33348 0.33348 0.66696 1.00000
Mo3 Mo 0.00000 0.50000 0.00000 1.00000
Mo4 Mo 0.66652 0.66652 0.33304 1.00000
Mo5 Mo 0.33478 0.83478 0.66957 1.00000
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