K2AlZnAu6

Alexandria ALEX

Alex-ID: agm004932142 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

K2AlZnAu6

Alex-ID

agm004932142

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

247.87

Å³

晶胞参数 a

7.1079

晶胞参数 b

6.9907

晶胞参数 c

7.1430

α 角

60.56

β 角

58.66

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

K2AlZnAu6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0343

eV/atom

形成能

-0.3049

eV/atom

校正后总能量

-29.9409

原始总能量

-29.9409

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8516

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_413_spg2

分解产物

KAu2 KAl2Au3 KZn2Au3 KAu5

计算时间

2022-07-17 17:43:09.190947

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: agm004932142).

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 agm004932142
data_agm004932142
_cell_length_a     7.10787
_cell_length_b     6.99074
_cell_length_c     7.14301
_cell_angle_alpha  60.56450
_cell_angle_beta   58.66086
_cell_angle_gamma  90.02950
_cell_volume       247.87132
_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 0.79134 0.20937 0.58272 1.00000
  K2 K 0.20867 0.79063 0.41727 1.00000
  Al1 Al 1.00000 1.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.34460 0.24570 0.50747 1.00000
  Au2 Au 0.75272 0.65521 0.09928 1.00000
  Au3 Au 0.24663 0.75388 0.90117 1.00000
  Au4 Au 0.75337 0.24612 0.09883 1.00000
  Au5 Au 0.24728 0.34479 0.90072 1.00000
  Au6 Au 0.65540 0.75430 0.49254 1.00000

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