Ni2N11Cl8

Alexandria ALEX

Alex-ID: agm005281535 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Ni2N11Cl8

Alex-ID

agm005281535

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

507.80

Å³

晶胞参数 a

6.2778

晶胞参数 b

8.4579

晶胞参数 c

9.5636

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

Ni2N11Cl8

2.00 · 9.5%

11.00 · 52.4%

8.00 · 38.1%

能量与稳定性

凸包上方能量

1.4280

eV/atom

形成能

0.8482

eV/atom

校正后总能量

-91.2642

原始总能量

-91.2642

电子结构

间接带隙

0.0000

直接带隙

0.0300

费米能级态密度

7.4936

总磁矩

14.1902

μB

其他信息

原型 ID

A2B8C11_8_spg47

分解产物

NiCl3 N2Cl Ni(NCl)2

计算时间

2023-05-08 17:15:35.029815

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: agm005281535).

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 agm005281535
data_agm005281535
_cell_length_a     6.27782
_cell_length_b     8.45785
_cell_length_c     9.56356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.79514
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.77749 0.00000 1.00000
  N2 N 0.50000 0.27440 0.50000 1.00000
  N3 N 0.50000 0.72560 0.50000 1.00000
  N4 N 0.00000 0.22251 0.00000 1.00000
  N5 N 0.50000 0.64030 0.00000 1.00000
  N6 N 0.00000 0.14072 0.50000 1.00000
  N7 N 0.00000 0.85928 0.50000 1.00000
  N8 N 0.50000 0.35970 0.00000 1.00000
  N9 N 0.50000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
  N11 N 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.25757 0.50000 0.66537 1.00000
  Cl2 Cl 0.73641 0.00000 0.16089 1.00000
  Cl3 Cl 0.26359 0.00000 0.83911 1.00000
  Cl4 Cl 0.74243 0.50000 0.33463 1.00000
  Cl5 Cl 0.74243 0.50000 0.66537 1.00000
  Cl6 Cl 0.26359 0.00000 0.16089 1.00000
  Cl7 Cl 0.73641 0.00000 0.83911 1.00000
  Cl8 Cl 0.25757 0.50000 0.33463 1.00000

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