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Ni5Cl4

Alexandria ALEX

Alex-ID: agm005503552 · 空间群: I4/mmm (#139)

基础信息

化学式
Ni5Cl4
Alex-ID
agm005503552
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
137.89
ų
晶胞参数 a
6.7407
Å
晶胞参数 b
6.7407
Å
晶胞参数 c
6.7407
Å
α 角
93.27
°
β 角
93.27
°
γ 角
152.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ni5Cl4
Ni
5.00 · 55.6%
Cl
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.5523
eV/atom
形成能
-0.1057
eV/atom
校正后总能量
-34.8860
eV
原始总能量
-34.8860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2920
总磁矩
4.0805
μB

其他信息

原型 ID

A4B5_4_spg139

分解产物

NiCl2 Ni

计算时间

2023-03-19 12:37:31.274430

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: agm005503552).

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 agm005503552
data_agm005503552
_cell_length_a     6.74065
_cell_length_b     6.74065
_cell_length_c     6.74065
_cell_angle_alpha  93.26673
_cell_angle_beta   93.26673
_cell_angle_gamma  152.37872
_cell_volume       137.88972
_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
  Ni2 Ni 0.33397 0.66603 0.00000 1.00000
  Ni3 Ni 0.66603 0.33397 0.00000 1.00000
  Ni4 Ni 0.66603 0.66603 0.33205 1.00000
  Ni5 Ni 0.33397 0.33397 0.66795 1.00000
  Cl1 Cl 0.26679 0.00000 0.26679 1.00000
  Cl2 Cl 0.73321 0.00000 0.73321 1.00000
  Cl3 Cl 0.00000 0.73321 0.73321 1.00000
  Cl4 Cl 0.00000 0.26679 0.26679 1.00000
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