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Ni(SO4)2

Alexandria ALEX

Alex-ID: agm005877758 · 空间群: C2/m (#12)

基础信息

化学式
Ni(SO4)2
Alex-ID
agm005877758
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
166.98
ų
晶胞参数 a
4.7639
Å
晶胞参数 b
5.9282
Å
晶胞参数 c
5.9282
Å
α 角
91.33
°
β 角
87.25
°
γ 角
87.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ni(SO4)2
Ni
1.00 · 9.1%
S
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1390
eV/atom
形成能
-1.4887
eV/atom
校正后总能量
-70.0807
eV
原始总能量
-60.9714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0643
eV
费米能级态密度
6.8046
总磁矩
2.0927
μB

其他信息

原型 ID

AB2C8_283_spg12

分解产物

SO5 SO3 NiSO4

计算时间

2023-09-28 13:40:59

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: agm005877758).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005877758
data_agm005877758
_cell_length_a     4.76392
_cell_length_b     5.92822
_cell_length_c     5.92822
_cell_angle_alpha  91.33441
_cell_angle_beta   87.25184
_cell_angle_gamma  87.25187
_cell_volume       166.98228
_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
  S1 S 0.35118 0.22025 0.22025 1.00000
  S2 S 0.64882 0.77975 0.77975 1.00000
  O1 O 0.78829 0.00239 0.72940 1.00000
  O2 O 0.21171 0.27060 0.99761 1.00000
  O3 O 0.65695 0.18486 0.18486 1.00000
  O4 O 0.34305 0.81514 0.81514 1.00000
  O5 O 0.78829 0.72940 0.00239 1.00000
  O6 O 0.21171 0.99761 0.27060 1.00000
  O7 O 0.28255 0.39341 0.39341 1.00000
  O8 O 0.71745 0.60659 0.60659 1.00000
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