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Cs2Zn3NiF12

Alexandria ALEX

Alex-ID: agm004497103 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs2Zn3NiF12
Alex-ID
agm004497103
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
287.68
ų
晶胞参数 a
7.4617
Å
晶胞参数 b
7.4617
Å
晶胞参数 c
7.4617
Å
α 角
59.09
°
β 角
59.09
°
γ 角
59.09
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Zn3NiF12
Cs
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
1.00 · 5.6%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-2.4779
eV/atom
校正后总能量
-72.9802
eV
原始总能量
-70.8162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0255
eV
费米能级态密度
5.8348
总磁矩
2.6848
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Cs2NiF6 ZnF2

计算时间

2022-06-20 01:31:19.160249

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: agm004497103).

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 agm004497103
data_agm004497103
_cell_length_a     7.46174
_cell_length_b     7.46174
_cell_length_c     7.46174
_cell_angle_alpha  59.09148
_cell_angle_beta   59.09148
_cell_angle_gamma  59.09148
_cell_volume       287.68419
_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
  Cs1 Cs 0.62555 0.62555 0.62555 1.00000
  Cs2 Cs 0.37445 0.37445 0.37445 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32106 0.32106 0.93115 1.00000
  F2 F 0.93266 0.93266 0.30777 1.00000
  F3 F 0.30777 0.93266 0.93266 1.00000
  F4 F 0.93115 0.32106 0.32106 1.00000
  F5 F 0.93266 0.30777 0.93266 1.00000
  F6 F 0.32106 0.93115 0.32106 1.00000
  F7 F 0.67894 0.67894 0.06885 1.00000
  F8 F 0.06734 0.06734 0.69223 1.00000
  F9 F 0.69223 0.06734 0.06734 1.00000
  F10 F 0.06885 0.67894 0.67894 1.00000
  F11 F 0.06734 0.69223 0.06734 1.00000
  F12 F 0.67894 0.06885 0.67894 1.00000
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