Mn2RuN3

Alexandria ALEX

Alex-ID: agm005257196 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Mn2RuN3

Alex-ID

agm005257196

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

243.98

Å³

晶胞参数 a

6.2425

晶胞参数 b

6.2425

晶胞参数 c

7.7119

α 角

89.41

β 角

89.41

γ 角

125.70

组成

元素组成（原子分数）

组成信息

化学式

Mn2RuN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2850

eV/atom

形成能

-0.0368

eV/atom

校正后总能量

-206.7732

原始总能量

-206.7732

电子结构

间接带隙

0.0000

直接带隙

0.0069

费米能级态密度

12.7111

总磁矩

2.5956

μB

其他信息

原型 ID

AB2C3_613_spg15

分解产物

RuN2 Ru MnN

计算时间

2023-05-09 20:28:49.775432

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: agm005257196).

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 agm005257196
data_agm005257196
_cell_length_a     6.24248
_cell_length_b     6.24248
_cell_length_c     7.71188
_cell_angle_alpha  89.40585
_cell_angle_beta   89.40585
_cell_angle_gamma  125.70035
_cell_volume       243.98405
_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 0.15553 0.55687 0.86933 1.00000
  Mn2 Mn 0.44313 0.84447 0.63067 1.00000
  Mn3 Mn 0.84447 0.44313 0.13067 1.00000
  Mn4 Mn 0.55687 0.15553 0.36933 1.00000
  Mn5 Mn 0.96079 0.65199 0.61688 1.00000
  Mn6 Mn 0.34801 0.03921 0.88312 1.00000
  Mn7 Mn 0.03921 0.34801 0.38312 1.00000
  Mn8 Mn 0.65199 0.96079 0.11688 1.00000
  Ru1 Ru 0.31802 0.29581 0.63566 1.00000
  Ru2 Ru 0.70419 0.68198 0.86434 1.00000
  Ru3 Ru 0.68198 0.70419 0.36434 1.00000
  Ru4 Ru 0.29581 0.31802 0.13566 1.00000
  N1 N 0.63439 0.36561 0.75000 1.00000
  N2 N 0.36561 0.63439 0.25000 1.00000
  N3 N 0.15236 0.49054 0.62900 1.00000
  N4 N 0.50946 0.84764 0.87100 1.00000
  N5 N 0.84764 0.50946 0.37100 1.00000
  N6 N 0.49054 0.15236 0.12900 1.00000
  N7 N 0.97505 0.27263 0.00903 1.00000
  N8 N 0.72737 0.02495 0.49097 1.00000
  N9 N 0.02495 0.72737 0.99097 1.00000
  N10 N 0.27263 0.97505 0.50903 1.00000
  N11 N 0.04700 0.95300 0.75000 1.00000
  N12 N 0.95300 0.04700 0.25000 1.00000

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