K16Au5Cl3

Alexandria ALEX

Alex-ID: agm008508158 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

K16Au5Cl3

Alex-ID

agm008508158

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

1,174.27

Å³

晶胞参数 a

9.3926

晶胞参数 b

9.3926

晶胞参数 c

15.4837

α 角

89.84

β 角

89.84

γ 角

59.28

组成

元素组成（原子分数）

组成信息

化学式

K16Au5Cl3

16.00 · 66.7%

5.00 · 20.8%

3.00 · 12.5%

能量与稳定性

凸包上方能量

0.0605

eV/atom

形成能

-0.6503

eV/atom

校正后总能量

-53.3909

原始总能量

-53.3909

电子结构

间接带隙

0.0000

直接带隙

0.0698

费米能级态密度

10.5216

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C16_9_spg8

分解产物

K5Au3 K KCl

计算时间

2024-03-03 11:51:18.407520

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: agm008508158).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008508158
data_agm008508158
_cell_length_a     9.39258
_cell_length_b     9.39258
_cell_length_c     15.48374
_cell_angle_alpha  89.84034
_cell_angle_beta   89.84034
_cell_angle_gamma  59.27833
_cell_volume       1174.27376
_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 0.83307 0.31746 0.59112 1.00000
  K2 K 0.50767 0.50767 0.34567 1.00000
  K3 K 0.67179 0.67179 0.09531 1.00000
  K4 K 0.99363 0.99363 0.33617 1.00000
  K5 K 0.99254 0.99254 0.83237 1.00000
  K6 K 0.31746 0.83307 0.59112 1.00000
  K7 K 0.99199 0.50928 0.34078 1.00000
  K8 K 0.50928 0.99199 0.34078 1.00000
  K9 K 0.16039 0.16039 0.07920 1.00000
  K10 K 0.83798 0.83798 0.60177 1.00000
  K11 K 0.50258 0.01178 0.84177 1.00000
  K12 K 0.01178 0.50258 0.84177 1.00000
  K13 K 0.33286 0.33286 0.59874 1.00000
  K14 K 0.67858 0.15325 0.09787 1.00000
  K15 K 0.49602 0.49602 0.83366 1.00000
  K16 K 0.15325 0.67858 0.09787 1.00000
  Au1 Au 0.84025 0.33106 0.21496 1.00000
  Au2 Au 0.67140 0.67140 0.48119 1.00000
  Au3 Au 0.33106 0.84025 0.21496 1.00000
  Au4 Au 0.16420 0.16420 0.71953 1.00000
  Au5 Au 0.34089 0.34089 0.97556 1.00000
  Cl1 Cl 0.83109 0.83109 0.21630 1.00000
  Cl2 Cl 0.66248 0.16791 0.71353 1.00000
  Cl3 Cl 0.16791 0.66248 0.71353 1.00000

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