Ni(SO3)3

Alexandria ALEX

Alex-ID: agm005996260 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ni(SO3)3

Alex-ID

agm005996260

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

380.92

Å³

晶胞参数 a

7.1659

晶胞参数 b

7.9077

晶胞参数 c

8.4333

α 角

71.43

β 角

64.86

γ 角

63.06

组成

元素组成（原子分数）

组成信息

化学式

Ni(SO3)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

0.0036

eV/atom

形成能

-1.7301

eV/atom

校正后总能量

-170.5617

原始总能量

-149.6118

电子结构

间接带隙

1.9530

直接带隙

1.9608

费米能级态密度

0.0000

总磁矩

3.8823

μB

其他信息

原型 ID

AB3C9_412_spg9

分解产物

SO3 NiSO4 SO2

计算时间

2023-08-10 12:35:15.620424

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: agm005996260).

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 agm005996260
data_agm005996260
_cell_length_a     7.16592
_cell_length_b     7.90770
_cell_length_c     8.43332
_cell_angle_alpha  71.42668
_cell_angle_beta   64.85836
_cell_angle_gamma  63.05740
_cell_volume       380.92204
_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 0.98506 0.50665 0.01100 1.00000
  Ni2 Ni 0.49729 0.00665 0.51100 1.00000
  S1 S 0.84707 0.59172 0.64006 1.00000
  S2 S 0.92115 0.09172 0.14006 1.00000
  S3 S 0.07981 0.90737 0.82594 1.00000
  S4 S 0.18687 0.40737 0.32594 1.00000
  S5 S 0.53310 0.22916 0.78031 1.00000
  S6 S 0.45744 0.72916 0.28031 1.00000
  O1 O 0.23481 0.21827 0.43859 1.00000
  O2 O 0.10833 0.71827 0.93859 1.00000
  O3 O 0.32238 0.32511 0.90851 1.00000
  O4 O 0.44399 0.82511 0.40852 1.00000
  O5 O 0.28518 0.94478 0.75764 1.00000
  O6 O 0.01239 0.44478 0.25764 1.00000
  O7 O 0.65062 0.71107 0.11998 1.00000
  O8 O 0.51834 0.21107 0.61998 1.00000
  O9 O 0.75579 0.02060 0.28175 1.00000
  O10 O 0.94185 0.52060 0.78175 1.00000
  O11 O 0.73110 0.79995 0.61895 1.00000
  O12 O 0.85000 0.29995 0.11895 1.00000
  O13 O 0.37640 0.45178 0.20101 1.00000
  O14 O 0.97081 0.95178 0.70101 1.00000
  O15 O 0.73398 0.48302 0.63452 1.00000
  O16 O 0.14847 0.98302 0.13452 1.00000
  O17 O 0.89918 0.06801 0.95958 1.00000
  O18 O 0.07323 0.56801 0.45958 1.00000

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