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RbNdZr6NiCl18

Alexandria ALEX

Alex-ID: agm011084751 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
RbNdZr6NiCl18
Alex-ID
agm011084751
元素数
5
位点数
54
空间群
P-31c (#163)
晶系
trigonal
体积
1,571.57
ų
晶胞参数 a
9.8481
Å
晶胞参数 b
9.8481
Å
晶胞参数 c
18.7109
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
RbNdZr6NiCl18
Rb
2.00 · 3.7%
Nd
2.00 · 3.7%
Zr
12.00 · 22.2%
Ni
2.00 · 3.7%
Cl
36.00 · 66.7%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-2.1463
eV/atom
校正后总能量
-286.6648
eV
原始总能量
-286.6648
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
21.7286
总磁矩
4.3077
μB

其他信息

原型 ID

ABCD6E18_1_spg163

分解产物

ZrCl2 Zr6NiCl15 Rb2ZrCl6 ZrNi3 RbNd2Cl7

计算时间

2024-07-21 07:20:29.375040

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: agm011084751).

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 agm011084751
data_agm011084751
_cell_length_a     9.84814
_cell_length_b     9.84814
_cell_length_c     18.71092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1571.57254
_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
  Rb1 Rb 0.66667 0.33333 0.25000 1.00000
  Rb2 Rb 0.33333 0.66667 0.75000 1.00000
  Nd1 Nd 0.33333 0.66667 0.25000 1.00000
  Nd2 Nd 0.66667 0.33333 0.75000 1.00000
  Zr1 Zr 0.17701 0.22467 0.42388 1.00000
  Zr2 Zr 0.82299 0.77533 0.57612 1.00000
  Zr3 Zr 0.04766 0.82299 0.42388 1.00000
  Zr4 Zr 0.17701 0.95234 0.07612 1.00000
  Zr5 Zr 0.95234 0.17701 0.57612 1.00000
  Zr6 Zr 0.82299 0.04766 0.92388 1.00000
  Zr7 Zr 0.77533 0.95234 0.42388 1.00000
  Zr8 Zr 0.04766 0.22467 0.07612 1.00000
  Zr9 Zr 0.22467 0.04766 0.57612 1.00000
  Zr10 Zr 0.95234 0.77533 0.92388 1.00000
  Zr11 Zr 0.77533 0.82299 0.07612 1.00000
  Zr12 Zr 0.22467 0.17701 0.92388 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72012 0.13836 0.49890 1.00000
  Cl2 Cl 0.27988 0.86164 0.50110 1.00000
  Cl3 Cl 0.41824 0.27988 0.49890 1.00000
  Cl4 Cl 0.72012 0.58176 0.00110 1.00000
  Cl5 Cl 0.58176 0.72012 0.50110 1.00000
  Cl6 Cl 0.27988 0.41824 0.99890 1.00000
  Cl7 Cl 0.86164 0.58176 0.49890 1.00000
  Cl8 Cl 0.41824 0.13836 0.00110 1.00000
  Cl9 Cl 0.13836 0.41824 0.50110 1.00000
  Cl10 Cl 0.58176 0.86164 0.99890 1.00000
  Cl11 Cl 0.86164 0.27988 0.00110 1.00000
  Cl12 Cl 0.13836 0.72012 0.99890 1.00000
  Cl13 Cl 0.95035 0.18604 0.34157 1.00000
  Cl14 Cl 0.04965 0.81396 0.65843 1.00000
  Cl15 Cl 0.23569 0.04965 0.34157 1.00000
  Cl16 Cl 0.95035 0.76431 0.15843 1.00000
  Cl17 Cl 0.76431 0.95035 0.65843 1.00000
  Cl18 Cl 0.04965 0.23569 0.84157 1.00000
  Cl19 Cl 0.81396 0.76431 0.34157 1.00000
  Cl20 Cl 0.23569 0.18604 0.15843 1.00000
  Cl21 Cl 0.18604 0.23569 0.65843 1.00000
  Cl22 Cl 0.76431 0.81396 0.84157 1.00000
  Cl23 Cl 0.81396 0.04965 0.15843 1.00000
  Cl24 Cl 0.18604 0.95035 0.84157 1.00000
  Cl25 Cl 0.37068 0.45703 0.33500 1.00000
  Cl26 Cl 0.62932 0.54297 0.66500 1.00000
  Cl27 Cl 0.08635 0.62932 0.33500 1.00000
  Cl28 Cl 0.37068 0.91365 0.16500 1.00000
  Cl29 Cl 0.91365 0.37068 0.66500 1.00000
  Cl30 Cl 0.62932 0.08635 0.83500 1.00000
  Cl31 Cl 0.54297 0.91365 0.33500 1.00000
  Cl32 Cl 0.08635 0.45703 0.16500 1.00000
  Cl33 Cl 0.45703 0.08635 0.66500 1.00000
  Cl34 Cl 0.91365 0.54297 0.83500 1.00000
  Cl35 Cl 0.54297 0.62932 0.16500 1.00000
  Cl36 Cl 0.45703 0.37068 0.83500 1.00000
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