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Ni2Cl13

Alexandria ALEX

Alex-ID: agm010129974 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ni2Cl13
Alex-ID
agm010129974
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
497.74
ų
晶胞参数 a
7.0971
Å
晶胞参数 b
8.0581
Å
晶胞参数 c
9.4324
Å
α 角
69.61
°
β 角
100.12
°
γ 角
94.04
°

组成

元素组成（原子分数）
组成信息
化学式
Ni2Cl13
Ni
2.00 · 13.3%
Cl
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6699
eV/atom
校正后总能量
-37.9158
eV
原始总能量
-37.9158
eV

电子结构

间接带隙
0.2748
eV
直接带隙
0.2825
eV
费米能级态密度
0.6187
总磁矩
5.1309
μB

其他信息

原型 ID

A2B13_241_spg2

分解产物

Ni2Cl13

计算时间

2024-03-10 20:20:18.637662

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: agm010129974).

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 agm010129974
data_agm010129974
_cell_length_a     7.09708
_cell_length_b     8.05812
_cell_length_c     9.43243
_cell_angle_alpha  69.61055
_cell_angle_beta   100.12362
_cell_angle_gamma  94.04429
_cell_volume       497.73767
_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 0.66871 0.40510 0.23629 1.00000
  Ni2 Ni 0.33129 0.59490 0.76371 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.49121 0.26823 0.41567 1.00000
  Cl3 Cl 0.81461 0.60751 0.31063 1.00000
  Cl4 Cl 0.85805 0.19515 0.24182 1.00000
  Cl5 Cl 0.14195 0.80485 0.75818 1.00000
  Cl6 Cl 0.50879 0.73177 0.58433 1.00000
  Cl7 Cl 0.18539 0.39249 0.68937 1.00000
  Cl8 Cl 0.36718 0.94023 0.11419 1.00000
  Cl9 Cl 0.13731 0.79104 0.18778 1.00000
  Cl10 Cl 0.82219 0.75646 0.67704 1.00000
  Cl11 Cl 0.17781 0.24354 0.32296 1.00000
  Cl12 Cl 0.63282 0.05977 0.88581 1.00000
  Cl13 Cl 0.86269 0.20896 0.81222 1.00000
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