K5Au(ClO)2

Alexandria ALEX

Alex-ID: agm033474188 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

K5Au(ClO)2

Alex-ID

agm033474188

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

532.43

Å³

晶胞参数 a

5.3335

晶胞参数 b

7.2091

晶胞参数 c

13.8475

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K5Au(ClO)2

10.00 · 50.0%

2.00 · 10.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6690

eV/atom

校正后总能量

-75.8045

原始总能量

-72.9953

电子结构

间接带隙

1.9416

直接带隙

1.9423

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C2D5_19_spg55

分解产物

K5Au(ClO)2

计算时间

2024-12-09 04:04:58

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: agm033474188).

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 agm033474188
data_agm033474188
_cell_length_a     5.33347
_cell_length_b     7.20913
_cell_length_c     13.84746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.43026
_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 0.50000 0.31272 0.60995 1.00000
  K2 K 0.50000 0.18728 0.10995 1.00000
  K3 K 0.00000 0.62338 0.72977 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.68728 0.39005 1.00000
  K6 K 0.50000 0.81272 0.89005 1.00000
  K7 K 0.00000 0.87662 0.22977 1.00000
  K8 K 0.00000 0.37662 0.27023 1.00000
  K9 K 0.00000 0.12338 0.77023 1.00000
  K10 K 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.62178 0.15425 1.00000
  Cl2 Cl 0.50000 0.37822 0.84575 1.00000
  Cl3 Cl 0.50000 0.12178 0.34575 1.00000
  Cl4 Cl 0.50000 0.87822 0.65425 1.00000
  O1 O 0.00000 0.68241 0.38744 1.00000
  O2 O 0.00000 0.81759 0.88744 1.00000
  O3 O 0.00000 0.18241 0.11256 1.00000
  O4 O 0.00000 0.31759 0.61256 1.00000

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