In2Ni(S2O7)2

Alexandria ALEX

Alex-ID: agm010690108 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

In2Ni(S2O7)2

Alex-ID

agm010690108

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

285.49

Å³

晶胞参数 a

8.0685

晶胞参数 b

8.0685

晶胞参数 c

8.2407

α 角

61.11

β 角

118.89

γ 角

141.74

组成

元素组成（原子分数）

组成信息

化学式

In2Ni(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0474

eV/atom

形成能

-1.8859

eV/atom

校正后总能量

-136.8508

原始总能量

-122.2009

电子结构

间接带隙

3.3449

直接带隙

3.5452

费米能级态密度

0.0000

总磁矩

1.9983

μB

其他信息

原型 ID

AB2C4D14_48_spg2

分解产物

NiSO4 NiS In2(SO4)3

计算时间

2024-12-31 17:16:33

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: agm010690108).

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 agm010690108
data_agm010690108
_cell_length_a     8.06848
_cell_length_b     8.06848
_cell_length_c     8.24072
_cell_angle_alpha  61.10579
_cell_angle_beta   118.89421
_cell_angle_gamma  141.73591
_cell_volume       285.49222
_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
  In1 In 0.75478 0.24522 0.25972 1.00000
  In2 In 0.24522 0.75478 0.74028 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  S1 S 0.89169 0.10831 0.73599 1.00000
  S2 S 0.10831 0.89169 0.26401 1.00000
  S3 S 0.37454 0.62546 0.22141 1.00000
  S4 S 0.62546 0.37454 0.77859 1.00000
  O1 O 0.60157 0.85447 0.32701 1.00000
  O2 O 0.39843 0.14553 0.67299 1.00000
  O3 O 0.71908 0.28092 0.96980 1.00000
  O4 O 0.28092 0.71908 0.03020 1.00000
  O5 O 0.14553 0.39843 0.32701 1.00000
  O6 O 0.85447 0.60157 0.67299 1.00000
  O7 O 0.46875 0.53125 0.21292 1.00000
  O8 O 0.53125 0.46875 0.78708 1.00000
  O9 O 0.11622 0.35719 0.84040 1.00000
  O10 O 0.88378 0.64281 0.15960 1.00000
  O11 O 0.64281 0.88378 0.84040 1.00000
  O12 O 0.35719 0.11622 0.15960 1.00000
  O13 O 0.79052 0.20948 0.54888 1.00000
  O14 O 0.20948 0.79052 0.45112 1.00000

获取直接链接