K2Al12Au7

Alexandria ALEX

Alex-ID: agm005667973 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

K2Al12Au7

Alex-ID

agm005667973

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

409.74

Å³

晶胞参数 a

4.2080

晶胞参数 b

10.6035

晶胞参数 c

10.6035

α 角

120.00

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

K2Al12Au7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0772

eV/atom

形成能

-0.3249

eV/atom

校正后总能量

-76.9151

原始总能量

-76.9151

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.8785

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

K(AlAu)4 Al2Au K

计算时间

2023-06-21 05:14:05.801626

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: agm005667973).

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 agm005667973
data_agm005667973
_cell_length_a     4.20805
_cell_length_b     10.60347
_cell_length_c     10.60346
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       409.73842
_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 0.25538 0.33333 0.66667 1.00000
  K2 K 0.74462 0.66667 0.33333 1.00000
  Al1 Al 0.25215 0.61845 0.05378 1.00000
  Al2 Al 0.25215 0.43533 0.38155 1.00000
  Al3 Al 0.25215 0.94622 0.56467 1.00000
  Al4 Al 0.74785 0.38155 0.94622 1.00000
  Al5 Al 0.74785 0.56467 0.61845 1.00000
  Al6 Al 0.74785 0.05378 0.43533 1.00000
  Al7 Al 0.26197 0.12147 0.26679 1.00000
  Al8 Al 0.26197 0.14532 0.87853 1.00000
  Al9 Al 0.26196 0.73321 0.85468 1.00000
  Al10 Al 0.73803 0.87853 0.73321 1.00000
  Al11 Al 0.73803 0.85468 0.12147 1.00000
  Al12 Al 0.73804 0.26679 0.14532 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.23914 0.88862 0.28989 1.00000
  Au3 Au 0.23914 0.40127 0.11138 1.00000
  Au4 Au 0.23914 0.71011 0.59873 1.00000
  Au5 Au 0.76086 0.11138 0.71011 1.00000
  Au6 Au 0.76086 0.59873 0.88862 1.00000
  Au7 Au 0.76086 0.28989 0.40127 1.00000

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