Mn3(SiN3)2

Alexandria ALEX

Alex-ID: agm006233236 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Mn3(SiN3)2

Alex-ID

agm006233236

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

711.25

Å³

晶胞参数 a

9.8893

晶胞参数 b

7.2920

晶胞参数 c

9.8630

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mn3(SiN3)2

18.00 · 27.3%

12.00 · 18.2%

36.00 · 54.5%

能量与稳定性

凸包上方能量

0.3457

eV/atom

形成能

-0.4665

eV/atom

校正后总能量

-547.2059

原始总能量

-547.2059

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

20.3379

总磁矩

60.0618

μB

其他信息

原型 ID

A2B3C6_141_spg58

分解产物

Si3N4 N2 MnN

计算时间

2024-10-31 13:49:10

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006233236).

文献引用

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

BibTeX

@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...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006233236
data_agm006233236
_cell_length_a     9.88935
_cell_length_b     7.29197
_cell_length_c     9.86304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       711.25166
_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 0.79396 0.04068 0.77935 1.00000
  Mn2 Mn 0.20604 0.95932 0.77935 1.00000
  Mn3 Mn 0.29396 0.45932 0.72065 1.00000
  Mn4 Mn 0.70604 0.54068 0.72065 1.00000
  Mn5 Mn 0.20604 0.95932 0.22065 1.00000
  Mn6 Mn 0.79396 0.04068 0.22065 1.00000
  Mn7 Mn 0.70604 0.54068 0.27935 1.00000
  Mn8 Mn 0.29396 0.45932 0.27935 1.00000
  Mn9 Mn 0.00000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Mn11 Mn 0.00000 0.00000 0.50000 1.00000
  Mn12 Mn 0.50000 0.50000 0.00000 1.00000
  Mn13 Mn 0.50000 0.50000 0.50000 1.00000
  Mn14 Mn 0.00000 0.00000 0.00000 1.00000
  Mn15 Mn 0.29131 0.22042 0.50000 1.00000
  Mn16 Mn 0.70869 0.77958 0.50000 1.00000
  Mn17 Mn 0.79131 0.27958 0.00000 1.00000
  Mn18 Mn 0.20869 0.72042 0.00000 1.00000
  Si1 Si 0.51611 0.22211 0.77012 1.00000
  Si2 Si 0.48389 0.77789 0.77012 1.00000
  Si3 Si 0.01611 0.27789 0.72988 1.00000
  Si4 Si 0.98389 0.72211 0.72988 1.00000
  Si5 Si 0.48389 0.77789 0.22988 1.00000
  Si6 Si 0.51611 0.22211 0.22988 1.00000
  Si7 Si 0.98389 0.72211 0.27012 1.00000
  Si8 Si 0.01611 0.27789 0.27012 1.00000
  Si9 Si 0.78417 0.22643 0.50000 1.00000
  Si10 Si 0.21583 0.77357 0.50000 1.00000
  Si11 Si 0.28417 0.27357 0.00000 1.00000
  Si12 Si 0.71583 0.72643 0.00000 1.00000
  N1 N 0.71015 0.44114 0.50000 1.00000
  N2 N 0.28985 0.55886 0.50000 1.00000
  N3 N 0.21015 0.05886 0.00000 1.00000
  N4 N 0.78985 0.94114 0.00000 1.00000
  N5 N 0.68395 0.03396 0.50000 1.00000
  N6 N 0.31605 0.96604 0.50000 1.00000
  N7 N 0.18395 0.46604 0.00000 1.00000
  N8 N 0.81605 0.53396 0.00000 1.00000
  N9 N 0.89951 0.16609 0.62685 1.00000
  N10 N 0.10049 0.83391 0.62685 1.00000
  N11 N 0.39951 0.33391 0.87315 1.00000
  N12 N 0.60049 0.66609 0.87315 1.00000
  N13 N 0.10049 0.83391 0.37315 1.00000
  N14 N 0.89951 0.16609 0.37315 1.00000
  N15 N 0.60049 0.66609 0.12685 1.00000
  N16 N 0.39951 0.33391 0.12685 1.00000
  N17 N 0.17966 0.21408 0.68377 1.00000
  N18 N 0.82034 0.78592 0.68377 1.00000
  N19 N 0.67966 0.28592 0.81623 1.00000
  N20 N 0.32034 0.71408 0.81623 1.00000
  N21 N 0.82034 0.78592 0.31623 1.00000
  N22 N 0.17966 0.21408 0.31623 1.00000
  N23 N 0.32034 0.71408 0.18377 1.00000
  N24 N 0.67966 0.28592 0.18377 1.00000
  N25 N 0.94087 0.18423 0.87556 1.00000
  N26 N 0.05913 0.81577 0.87556 1.00000
  N27 N 0.44087 0.31577 0.62444 1.00000
  N28 N 0.55913 0.68423 0.62444 1.00000
  N29 N 0.05913 0.81577 0.12444 1.00000
  N30 N 0.94087 0.18423 0.12444 1.00000
  N31 N 0.55913 0.68423 0.37556 1.00000
  N32 N 0.44087 0.31577 0.37556 1.00000
  N33 N 0.00000 0.50000 0.76051 1.00000
  N34 N 0.50000 0.00000 0.73949 1.00000
  N35 N 0.00000 0.50000 0.23949 1.00000
  N36 N 0.50000 0.00000 0.26051 1.00000

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