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K2CdNiCl6

Alexandria ALEX

Alex-ID: agm004938520 · 空间群: R-3m (#166)

基础信息

化学式
K2CdNiCl6
Alex-ID
agm004938520
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
532.19
ų
晶胞参数 a
7.0894
Å
晶胞参数 b
7.0894
Å
晶胞参数 c
12.8938
Å
α 角
74.04
°
β 角
74.04
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2CdNiCl6
K
4.00 · 20.0%
Cd
2.00 · 10.0%
Ni
2.00 · 10.0%
Cl
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0477
eV/atom
形成能
-1.6057
eV/atom
校正后总能量
-64.9848
eV
原始总能量
-64.9848
eV

电子结构

间接带隙
0.7370
eV
直接带隙
0.7420
eV
费米能级态密度
-0.3543
总磁矩
3.6779
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

KCdCl3 K6CdCl8 NiCl2

计算时间

2023-01-10 12:28:09.470197

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: agm004938520).

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 agm004938520
data_agm004938520
_cell_length_a     7.08941
_cell_length_b     7.08941
_cell_length_c     12.89379
_cell_angle_alpha  74.04301
_cell_angle_beta   74.04301
_cell_angle_gamma  60.00000
_cell_volume       532.19003
_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
  K1 K 0.87332 0.87332 0.38005 1.00000
  K2 K 0.12668 0.12668 0.61995 1.00000
  K3 K 0.69998 0.69998 0.90006 1.00000
  K4 K 0.30002 0.30002 0.09994 1.00000
  Cd1 Cd 0.58658 0.58658 0.24025 1.00000
  Cd2 Cd 0.41342 0.41342 0.75975 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.85845 0.37849 0.38457 1.00000
  Cl2 Cl 0.37849 0.85845 0.38457 1.00000
  Cl3 Cl 0.37849 0.37849 0.38457 1.00000
  Cl4 Cl 0.14155 0.62151 0.61543 1.00000
  Cl5 Cl 0.62151 0.14155 0.61543 1.00000
  Cl6 Cl 0.62151 0.62151 0.61543 1.00000
  Cl7 Cl 0.71979 0.19807 0.88407 1.00000
  Cl8 Cl 0.19807 0.71979 0.88407 1.00000
  Cl9 Cl 0.19807 0.19807 0.88407 1.00000
  Cl10 Cl 0.28021 0.80193 0.11593 1.00000
  Cl11 Cl 0.80193 0.28021 0.11593 1.00000
  Cl12 Cl 0.80193 0.80193 0.11593 1.00000
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