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Ba6NiCl

Alexandria ALEX

Alex-ID: agm005820596 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
Ba6NiCl
Alex-ID
agm005820596
元素数
3
位点数
16
空间群
P-31c (#163)
晶系
trigonal
体积
811.93
ų
晶胞参数 a
7.9061
Å
晶胞参数 b
7.9061
Å
晶胞参数 c
14.9991
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
Ba6NiCl
Ba
12.00 · 75.0%
Ni
2.00 · 12.5%
Cl
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0530
eV/atom
形成能
-0.5148
eV/atom
校正后总能量
-45.3844
eV
原始总能量
-45.3844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
16.0794
总磁矩
0.0021
μB

其他信息

原型 ID

ABC6_216_spg163

分解产物

Ba6Ni Ba2Ni3 BaCl2

计算时间

2023-07-24 18:38:42.511272

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: agm005820596).

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 agm005820596
data_agm005820596
_cell_length_a     7.90608
_cell_length_b     7.90607
_cell_length_c     14.99908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       811.92739
_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
  Ba1 Ba 0.32409 0.32131 0.38074 1.00000
  Ba2 Ba 0.67591 0.67869 0.61926 1.00000
  Ba3 Ba 0.99721 0.67591 0.38074 1.00000
  Ba4 Ba 0.32409 0.00279 0.11926 1.00000
  Ba5 Ba 0.00279 0.32409 0.61926 1.00000
  Ba6 Ba 0.67591 0.99721 0.88074 1.00000
  Ba7 Ba 0.67869 0.00279 0.38074 1.00000
  Ba8 Ba 0.99721 0.32131 0.11926 1.00000
  Ba9 Ba 0.32131 0.99721 0.61926 1.00000
  Ba10 Ba 0.00279 0.67869 0.88074 1.00000
  Ba11 Ba 0.67869 0.67591 0.11926 1.00000
  Ba12 Ba 0.32131 0.32409 0.88074 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.33333 0.66667 0.25000 1.00000
  Cl2 Cl 0.66667 0.33333 0.75000 1.00000
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