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K6Cd2C4SO16

Alexandria ALEX

Alex-ID: agm010916541 · 空间群: Fd-3 (#203)

Alexandria Database API

基础信息

化学式
K6Cd2C4SO16
Alex-ID
agm010916541
元素数
5
位点数
58
空间群
Fd-3 (#203)
晶系
cubic
体积
907.93
ų
晶胞参数 a
10.8690
Å
晶胞参数 b
10.8690
Å
晶胞参数 c
10.8690
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
K6Cd2C4SO16
K
12.00 · 20.7%
Cd
4.00 · 6.9%
C
8.00 · 13.8%
S
2.00 · 3.4%
O
32.00 · 55.2%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-2.0499
eV/atom
校正后总能量
-376.5246
eV
原始总能量
-352.7244
eV

电子结构

间接带隙
3.0625
eV
直接带隙
3.0625
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D6E16_0_spg227

分解产物

K2CO3 K2SO4 CdCO3

计算时间

2024-08-25 00:06:20.063171

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: agm010916541).

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 agm010916541
data_agm010916541
_cell_length_a     10.86898
_cell_length_b     10.86898
_cell_length_c     10.86898
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       907.92781
_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 0.53244 0.53244 0.96756 1.00000
  K2 K 0.96756 0.53244 0.96756 1.00000
  K3 K 0.53244 0.96756 0.96756 1.00000
  K4 K 0.96756 0.53244 0.53244 1.00000
  K5 K 0.53244 0.96756 0.53244 1.00000
  K6 K 0.96756 0.96756 0.53244 1.00000
  K7 K 0.71756 0.71756 0.28244 1.00000
  K8 K 0.28244 0.71756 0.28244 1.00000
  K9 K 0.71756 0.28244 0.28244 1.00000
  K10 K 0.28244 0.71756 0.71756 1.00000
  K11 K 0.71756 0.28244 0.71756 1.00000
  K12 K 0.28244 0.28244 0.71756 1.00000
  Cd1 Cd 0.12500 0.62500 0.12500 1.00000
  Cd2 Cd 0.62500 0.12500 0.12500 1.00000
  Cd3 Cd 0.12500 0.12500 0.12500 1.00000
  Cd4 Cd 0.12500 0.12500 0.62500 1.00000
  C1 C 0.27313 0.90896 0.90896 1.00000
  C2 C 0.34104 0.34104 0.97687 1.00000
  C3 C 0.34104 0.34104 0.34104 1.00000
  C4 C 0.34104 0.97687 0.34104 1.00000
  C5 C 0.97687 0.34104 0.34104 1.00000
  C6 C 0.90896 0.90896 0.27313 1.00000
  C7 C 0.90896 0.90896 0.90896 1.00000
  C8 C 0.90896 0.27313 0.90896 1.00000
  S1 S 0.75000 0.75000 0.75000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  O1 O 0.69371 0.91886 0.69371 1.00000
  O2 O 0.33114 0.55629 0.55629 1.00000
  O3 O 0.55629 0.33114 0.55629 1.00000
  O4 O 0.69371 0.69371 0.91886 1.00000
  O5 O 0.69371 0.69371 0.69371 1.00000
  O6 O 0.91886 0.69371 0.69371 1.00000
  O7 O 0.55629 0.55629 0.55629 1.00000
  O8 O 0.55629 0.55629 0.33114 1.00000
  O9 O 0.93888 0.27653 0.77544 1.00000
  O10 O 0.77544 0.00915 0.93888 1.00000
  O11 O 0.27653 0.93888 0.00915 1.00000
  O12 O 0.27653 0.00915 0.77544 1.00000
  O13 O 0.77544 0.27653 0.00915 1.00000
  O14 O 0.00915 0.27653 0.93888 1.00000
  O15 O 0.00915 0.93888 0.77544 1.00000
  O16 O 0.27653 0.77544 0.93888 1.00000
  O17 O 0.93888 0.77544 0.00915 1.00000
  O18 O 0.77544 0.93888 0.27653 1.00000
  O19 O 0.24085 0.47456 0.97347 1.00000
  O20 O 0.31112 0.24085 0.97347 1.00000
  O21 O 0.47456 0.31112 0.97347 1.00000
  O22 O 0.31112 0.47456 0.24085 1.00000
  O23 O 0.97347 0.47456 0.31112 1.00000
  O24 O 0.24085 0.31112 0.47456 1.00000
  O25 O 0.24085 0.97347 0.31112 1.00000
  O26 O 0.47456 0.97347 0.24085 1.00000
  O27 O 0.97347 0.24085 0.47456 1.00000
  O28 O 0.97347 0.31112 0.24085 1.00000
  O29 O 0.47456 0.24085 0.31112 1.00000
  O30 O 0.31112 0.97347 0.47456 1.00000
  O31 O 0.00915 0.77544 0.27653 1.00000
  O32 O 0.93888 0.00915 0.27653 1.00000
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