Ni(NO3)3

Alexandria ALEX

Alex-ID: agm005997302 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ni(NO3)3

Alex-ID

agm005997302

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

358.59

Å³

晶胞参数 a

6.9168

晶胞参数 b

7.8177

晶胞参数 c

8.5055

α 角

64.43

β 角

66.01

γ 角

63.74

组成

元素组成（原子分数）

组成信息

化学式

Ni(NO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0523

eV/atom

形成能

-0.8084

eV/atom

校正后总能量

-169.5481

原始总能量

-152.5789

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

15.2844

总磁矩

3.8330

μB

其他信息

原型 ID

AB3C9_366_spg9

分解产物

NO4 Ni(NO3)2 NO2

计算时间

2023-08-11 12:52:24.321611

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: agm005997302).

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 agm005997302
data_agm005997302
_cell_length_a     6.91675
_cell_length_b     7.81771
_cell_length_c     8.50546
_cell_angle_alpha  64.42547
_cell_angle_beta   66.00861
_cell_angle_gamma  63.74445
_cell_volume       358.59475
_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 0.03527 0.49595 0.98932 1.00000
  Ni2 Ni 0.47946 0.99595 0.48932 1.00000
  N1 N 0.76607 0.65061 0.72888 1.00000
  N2 N 0.85444 0.15061 0.22888 1.00000
  N3 N 0.04548 0.89198 0.72015 1.00000
  N4 N 0.34238 0.39198 0.22016 1.00000
  N5 N 0.39452 0.27596 0.71603 1.00000
  N6 N 0.61349 0.77597 0.21602 1.00000
  O1 O 0.35210 0.20816 0.27753 1.00000
  O2 O 0.16220 0.70816 0.77753 1.00000
  O3 O 0.29837 0.28056 0.87979 1.00000
  O4 O 0.54129 0.78056 0.37979 1.00000
  O5 O 0.14548 0.01164 0.59367 1.00000
  O6 O 0.24922 0.51164 0.09367 1.00000
  O7 O 0.81729 0.67896 0.16562 1.00000
  O8 O 0.33813 0.17895 0.66563 1.00000
  O9 O 0.77663 0.05227 0.39280 1.00000
  O10 O 0.77830 0.55227 0.89280 1.00000
  O11 O 0.57066 0.76896 0.71380 1.00000
  O12 O 0.94658 0.26896 0.21380 1.00000
  O13 O 0.42347 0.45315 0.28248 1.00000
  O14 O 0.84090 0.95315 0.78246 1.00000
  O15 O 0.53623 0.35981 0.61933 1.00000
  O16 O 0.48463 0.85982 0.11932 1.00000
  O17 O 0.84184 0.12949 0.09845 1.00000
  O18 O 0.93021 0.62949 0.59845 1.00000

获取直接链接