K3InAu2

Alexandria ALEX

Alex-ID: agm005677251 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3InAu2

Alex-ID

agm005677251

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

843.91

Å³

晶胞参数 a

8.7790

晶胞参数 b

9.7047

晶胞参数 c

11.4689

α 角

90.00

β 角

120.27

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3InAu2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0532

eV/atom

形成能

-0.2218

eV/atom

校正后总能量

-55.8469

原始总能量

-55.8469

电子结构

间接带隙

0.0000

直接带隙

0.0159

费米能级态密度

10.9013

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2101_spg14

分解产物

K2InAu KAu

计算时间

2023-08-19 05:29:54.863095

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: agm005677251).

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 agm005677251
data_agm005677251
_cell_length_a     8.77903
_cell_length_b     9.70466
_cell_length_c     11.46886
_cell_angle_alpha  90.00000
_cell_angle_beta   120.26901
_cell_angle_gamma  90.00000
_cell_volume       843.90619
_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 0.25695 0.90855 0.98138 1.00000
  K2 K 0.24305 0.40855 0.51862 1.00000
  K3 K 0.74305 0.09145 0.01862 1.00000
  K4 K 0.75695 0.59145 0.48138 1.00000
  K5 K 0.43439 0.58286 0.10971 1.00000
  K6 K 0.06561 0.08286 0.39029 1.00000
  K7 K 0.56561 0.41714 0.89029 1.00000
  K8 K 0.93439 0.91714 0.60971 1.00000
  K9 K 0.91047 0.74091 0.14558 1.00000
  K10 K 0.58953 0.24091 0.35442 1.00000
  K11 K 0.08953 0.25909 0.85442 1.00000
  K12 K 0.41047 0.75909 0.64558 1.00000
  In1 In 0.41268 0.91186 0.34945 1.00000
  In2 In 0.08732 0.41186 0.15055 1.00000
  In3 In 0.58732 0.08814 0.65055 1.00000
  In4 In 0.91268 0.58814 0.84945 1.00000
  Au1 Au 0.67271 0.90371 0.26993 1.00000
  Au2 Au 0.82729 0.40371 0.23007 1.00000
  Au3 Au 0.32729 0.09629 0.73007 1.00000
  Au4 Au 0.17271 0.59629 0.76993 1.00000
  Au5 Au 0.30710 0.63178 0.32146 1.00000
  Au6 Au 0.19290 0.13178 0.17854 1.00000
  Au7 Au 0.69290 0.36822 0.67854 1.00000
  Au8 Au 0.80710 0.86822 0.82146 1.00000

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