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NiSO9

Alexandria ALEX

Alex-ID: agm005508550 · 空间群: P1 (#1)

基础信息

化学式
NiSO9
Alex-ID
agm005508550
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
165.13
ų
晶胞参数 a
6.0081
Å
晶胞参数 b
6.1537
Å
晶胞参数 c
4.7017
Å
α 角
94.96
°
β 角
107.21
°
γ 角
91.82
°

组成

元素组成(原子分数)
组成信息
化学式
NiSO9
Ni
1.00 · 9.1%
S
1.00 · 9.1%
O
9.00 · 81.8%

能量与稳定性

凸包上方能量
0.4239
eV/atom
形成能
-0.6953
eV/atom
校正后总能量
-62.1840
eV
原始总能量
-53.0359
eV

电子结构

间接带隙
0.4261
eV
直接带隙
0.4845
eV
费米能级态密度
0.0448
总磁矩
1.9805
μB

其他信息

原型 ID

ABC9_54_spg1

分解产物

NiO8 NiSO4 SO12

计算时间

2023-03-15 12:54:49.768401

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: agm005508550).

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 agm005508550
data_agm005508550
_cell_length_a     6.00814
_cell_length_b     6.15369
_cell_length_c     4.70170
_cell_angle_alpha  94.96036
_cell_angle_beta   107.20860
_cell_angle_gamma  91.81770
_cell_volume       165.12870
_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 0.96633 0.01646 0.99838 1.00000
  S1 S 0.16781 0.51011 0.96216 1.00000
  O1 O 0.87518 0.35849 0.93606 1.00000
  O2 O 0.64524 0.87119 0.91200 1.00000
  O3 O 0.13362 0.72430 0.10085 1.00000
  O4 O 0.97370 0.09355 0.41967 1.00000
  O5 O 0.63951 0.69316 0.02982 1.00000
  O6 O 0.69551 0.46387 0.78116 1.00000
  O7 O 0.29837 0.37396 0.23605 1.00000
  O8 O 0.93820 0.93064 0.56519 1.00000
  O9 O 0.27452 0.16027 0.05867 1.00000
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