NiH12(N3O2)2

Alexandria ALEX

Alex-ID: agm005274035 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NiH12(N3O2)2

Alex-ID

agm005274035

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

217.22

Å³

晶胞参数 a

8.0212

晶胞参数 b

8.0212

晶胞参数 c

6.7987

α 角

61.84

β 角

61.84

γ 角

34.85

组成

元素组成（原子分数）

组成信息

化学式

NiH12(N3O2)2

1.00 · 4.3%

12.00 · 52.2%

6.00 · 26.1%

4.00 · 17.4%

能量与稳定性

凸包上方能量

0.6299

eV/atom

形成能

-0.2310

eV/atom

校正后总能量

-117.5206

原始总能量

-112.5474

电子结构

间接带隙

0.4014

直接带隙

0.4448

费米能级态密度

0.5830

总磁矩

4.0000

μB

其他信息

原型 ID

AB4C6D12_9_spg12

分解产物

H5NO NiN2 H2O N2

计算时间

2023-05-09 09:34:00.411098

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: agm005274035).

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 agm005274035
data_agm005274035
_cell_length_a     8.02120
_cell_length_b     8.02120
_cell_length_c     6.79867
_cell_angle_alpha  61.84107
_cell_angle_beta   61.84107
_cell_angle_gamma  34.84527
_cell_volume       217.21541
_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
  H1 H 0.73768 0.42204 0.25508 1.00000
  H2 H 0.57796 0.26232 0.74492 1.00000
  H3 H 0.26232 0.57796 0.74492 1.00000
  H4 H 0.42204 0.73768 0.25508 1.00000
  H5 H 0.43619 0.11149 0.20565 1.00000
  H6 H 0.88851 0.56381 0.79435 1.00000
  H7 H 0.56381 0.88851 0.79435 1.00000
  H8 H 0.11149 0.43619 0.20565 1.00000
  H9 H 0.66113 0.09125 0.42515 1.00000
  H10 H 0.90875 0.33887 0.57485 1.00000
  H11 H 0.33887 0.90875 0.57485 1.00000
  H12 H 0.09125 0.66113 0.42515 1.00000
  N1 N 0.91878 0.18552 0.67994 1.00000
  N2 N 0.86908 0.86908 0.05505 1.00000
  N3 N 0.13092 0.13092 0.94495 1.00000
  N4 N 0.08122 0.81448 0.32006 1.00000
  N5 N 0.81448 0.08122 0.32006 1.00000
  N6 N 0.18552 0.91878 0.67994 1.00000
  O1 O 0.25721 0.25721 0.30657 1.00000
  O2 O 0.61966 0.61966 0.25916 1.00000
  O3 O 0.38034 0.38034 0.74084 1.00000
  O4 O 0.74279 0.74279 0.69343 1.00000

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