Na6RuN4

Alexandria ALEX

Alex-ID: agm005289955 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Na6RuN4

Alex-ID

agm005289955

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

333.41

Å³

晶胞参数 a

7.5316

晶胞参数 b

7.5316

晶胞参数 c

5.8776

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

Na6RuN4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.1703

eV/atom

形成能

-0.0176

eV/atom

校正后总能量

-98.3879

原始总能量

-98.3879

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

9.6898

总磁矩

2.5359

μB

其他信息

原型 ID

AB4C6_0_spg137

分解产物

Na Ru NaN3

计算时间

2023-05-09 02:25:26.633473

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: agm005289955).

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 agm005289955
data_agm005289955
_cell_length_a     7.53162
_cell_length_b     7.53162
_cell_length_c     5.87764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.41038
_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
  Na1 Na 0.50000 0.00000 0.66195 1.00000
  Na2 Na 0.00000 0.50000 0.83805 1.00000
  Na3 Na 0.00000 0.50000 0.33805 1.00000
  Na4 Na 0.50000 0.00000 0.16195 1.00000
  Na5 Na 0.20685 0.20685 0.50000 1.00000
  Na6 Na 0.79315 0.79315 0.50000 1.00000
  Na7 Na 0.70685 0.70685 0.00000 1.00000
  Na8 Na 0.29315 0.29315 0.00000 1.00000
  Na9 Na 0.20685 0.79315 0.50000 1.00000
  Na10 Na 0.79315 0.20685 0.50000 1.00000
  Na11 Na 0.70685 0.29315 0.00000 1.00000
  Na12 Na 0.29315 0.70685 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.28600 0.33090 1.00000
  N2 N 0.50000 0.71400 0.33090 1.00000
  N3 N 0.00000 0.78600 0.16910 1.00000
  N4 N 0.00000 0.21400 0.16910 1.00000
  N5 N 0.28600 0.50000 0.66910 1.00000
  N6 N 0.71400 0.50000 0.66910 1.00000
  N7 N 0.78600 0.00000 0.83090 1.00000
  N8 N 0.21400 0.00000 0.83090 1.00000

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