NiH8S2(NO2)4

Alexandria ALEX

Alex-ID: agm005276200 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NiH8S2(NO2)4

Alex-ID

agm005276200

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

239.22

Å³

晶胞参数 a

5.0164

晶胞参数 b

6.3505

晶胞参数 c

7.9062

α 角

85.67

β 角

107.73

γ 角

90.99

组成

元素组成（原子分数）

组成信息

化学式

NiH8S2(NO2)4

1.00 · 4.3%

8.00 · 34.8%

2.00 · 8.7%

4.00 · 17.4%

8.00 · 34.8%

能量与稳定性

凸包上方能量

0.1827

eV/atom

形成能

-1.0673

eV/atom

校正后总能量

-135.9812

原始总能量

-126.8719

电子结构

间接带隙

0.7421

直接带隙

0.8267

费米能级态密度

-0.1620

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D8E8_5_spg2

分解产物

H8S(NO2)2 H13S2N3O8 Ni(SN)2 NiH2SO5 N2

计算时间

2023-05-09 12:35:01.251124

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: agm005276200).

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

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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 agm005276200
data_agm005276200
_cell_length_a     5.01642
_cell_length_b     6.35049
_cell_length_c     7.90618
_cell_angle_alpha  85.67477
_cell_angle_beta   107.72583
_cell_angle_gamma  90.98937
_cell_volume       239.22009
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.47632 0.87770 0.33119 1.00000
  H2 H 0.52368 0.12230 0.66881 1.00000
  H3 H 0.83606 0.87552 0.33436 1.00000
  H4 H 0.16394 0.12448 0.66564 1.00000
  H5 H 0.43075 0.53089 0.27194 1.00000
  H6 H 0.56925 0.46911 0.72806 1.00000
  H7 H 0.79699 0.52266 0.27520 1.00000
  H8 H 0.20301 0.47734 0.72480 1.00000
  S1 S 0.89090 0.80121 0.80179 1.00000
  S2 S 0.10910 0.19879 0.19821 1.00000
  N1 N 0.63591 0.81066 0.29392 1.00000
  N2 N 0.36409 0.18934 0.70608 1.00000
  N3 N 0.62271 0.60294 0.28503 1.00000
  N4 N 0.37729 0.39706 0.71497 1.00000
  O1 O 0.15608 0.81887 0.94943 1.00000
  O2 O 0.84392 0.18113 0.05057 1.00000
  O3 O 0.84985 0.98851 0.67006 1.00000
  O4 O 0.15015 0.01149 0.32994 1.00000
  O5 O 0.64973 0.78619 0.87702 1.00000
  O6 O 0.35027 0.21381 0.12298 1.00000
  O7 O 0.89091 0.60183 0.71413 1.00000
  O8 O 0.10909 0.39817 0.28587 1.00000

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