Ni5Se4(ClO6)2

Alexandria ALEX

Alex-ID: agm009607159 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ni5Se4(ClO6)2

Alex-ID

agm009607159

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

349.60

Å³

晶胞参数 a

6.5206

晶胞参数 b

7.7294

晶胞参数 c

7.8555

α 角

67.58

β 角

72.91

γ 角

81.71

组成

元素组成（原子分数）

组成信息

化学式

Ni5Se4(ClO6)2

5.00 · 21.7%

4.00 · 17.4%

2.00 · 8.7%

12.00 · 52.2%

能量与稳定性

凸包上方能量

0.0211

eV/atom

形成能

-1.1209

eV/atom

校正后总能量

-130.6688

原始总能量

-111.4213

电子结构

间接带隙

3.1586

直接带隙

3.2163

费米能级态密度

0.0000

总磁矩

9.9292

μB

其他信息

原型 ID

A2B4C5D12_6_spg2

分解产物

NiSeO3 NiCl2

计算时间

2025-03-05 08:42:40

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: agm009607159).

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 agm009607159
data_agm009607159
_cell_length_a     6.52060
_cell_length_b     7.72943
_cell_length_c     7.85551
_cell_angle_alpha  67.58266
_cell_angle_beta   72.90663
_cell_angle_gamma  81.70550
_cell_volume       349.60307
_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
  Ni2 Ni 0.37301 0.30684 0.57376 1.00000
  Ni3 Ni 0.62699 0.69316 0.42624 1.00000
  Ni4 Ni 0.81727 0.87489 0.65289 1.00000
  Ni5 Ni 0.18273 0.12511 0.34711 1.00000
  Se1 Se 0.84087 0.31007 0.68322 1.00000
  Se2 Se 0.15913 0.68993 0.31678 1.00000
  Se3 Se 0.28614 0.83921 0.77269 1.00000
  Se4 Se 0.71386 0.16079 0.22731 1.00000
  Cl1 Cl 0.68009 0.68849 0.00137 1.00000
  Cl2 Cl 0.31991 0.31151 0.99863 1.00000
  O1 O 0.08119 0.30388 0.51356 1.00000
  O2 O 0.91881 0.69612 0.48644 1.00000
  O3 O 0.86355 0.09250 0.39126 1.00000
  O4 O 0.13645 0.90750 0.60874 1.00000
  O5 O 0.33344 0.04655 0.79181 1.00000
  O6 O 0.66656 0.95345 0.20819 1.00000
  O7 O 0.46359 0.19778 0.36730 1.00000
  O8 O 0.53641 0.80222 0.63270 1.00000
  O9 O 0.66105 0.40802 0.54247 1.00000
  O10 O 0.33895 0.59198 0.45753 1.00000
  O11 O 0.76492 0.08049 0.78089 1.00000
  O12 O 0.23508 0.91951 0.21911 1.00000

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