K(CuTe)3

Alexandria ALEX

Alex-ID: agm005909255 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

K(CuTe)3

Alex-ID

agm005909255

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

346.00

Å³

晶胞参数 a

4.2084

晶胞参数 b

9.7435

晶胞参数 c

9.7435

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

K(CuTe)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1338

eV/atom

形成能

-0.1642

eV/atom

校正后总能量

-48.3131

原始总能量

-48.3131

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

12.9115

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_525_spg176

分解产物

CuTe K2(CuTe)5

计算时间

2023-08-06 02:24:32.869702

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: agm005909255).

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 agm005909255
data_agm005909255
_cell_length_a     4.20840
_cell_length_b     9.74346
_cell_length_c     9.74347
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.99888
_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 0.75000 0.33333 0.66667 1.00000
  K2 K 0.25000 0.66667 0.33333 1.00000
  Cu1 Cu 0.75000 0.02722 0.17382 1.00000
  Cu2 Cu 0.75000 0.14661 0.97278 1.00000
  Cu3 Cu 0.75000 0.82618 0.85339 1.00000
  Cu4 Cu 0.25000 0.97278 0.82618 1.00000
  Cu5 Cu 0.25000 0.85339 0.02722 1.00000
  Cu6 Cu 0.25000 0.17382 0.14661 1.00000
  Te1 Te 0.75000 0.35218 0.30939 1.00000
  Te2 Te 0.75000 0.95721 0.64782 1.00000
  Te3 Te 0.75000 0.69061 0.04279 1.00000
  Te4 Te 0.25000 0.64782 0.69061 1.00000
  Te5 Te 0.25000 0.04279 0.35218 1.00000
  Te6 Te 0.25000 0.30939 0.95721 1.00000

获取直接链接