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NiCl3

Alexandria ALEX

Alex-ID: agm005522706 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
NiCl3
Alex-ID
agm005522706
元素数
2
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
343.15
ų
晶胞参数 a
8.1949
Å
晶胞参数 b
8.1949
Å
晶胞参数 c
5.9002
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
NiCl3
Ni
4.00 · 25.0%
Cl
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.5171
eV/atom
形成能
-0.3833
eV/atom
校正后总能量
-44.3138
eV
原始总能量
-44.3138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
17.2851
总磁矩
-2.6259
μB

其他信息

原型 ID

AB3_1367_spg194

分解产物

NiCl3

计算时间

2023-07-16 09:30:25

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: agm005522706).

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 agm005522706
data_agm005522706
_cell_length_a     8.19487
_cell_length_b     8.19487
_cell_length_c     5.90015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       343.14556
_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 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33333 0.66667 0.25000 1.00000
  Ni4 Ni 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.50000 0.50000 0.50000 1.00000
  Cl6 Cl 0.00000 0.50000 0.50000 1.00000
  Cl7 Cl 0.88022 0.76044 0.25000 1.00000
  Cl8 Cl 0.11978 0.23956 0.75000 1.00000
  Cl9 Cl 0.23956 0.11978 0.25000 1.00000
  Cl10 Cl 0.88022 0.11978 0.25000 1.00000
  Cl11 Cl 0.11978 0.88022 0.75000 1.00000
  Cl12 Cl 0.76044 0.88022 0.75000 1.00000
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