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K4TeAu

Alexandria ALEX

Alex-ID: agm005806091 · 空间群: C2/c (#15)

基础信息

化学式
K4TeAu
Alex-ID
agm005806091
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
535.50
ų
晶胞参数 a
7.8745
Å
晶胞参数 b
9.0164
Å
晶胞参数 c
9.3901
Å
α 角
113.76
°
β 角
109.32
°
γ 角
100.61
°

组成

元素组成(原子分数)
组成信息
化学式
K4TeAu
K
8.00 · 66.7%
Te
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0529
eV/atom
形成能
-0.5785
eV/atom
校正后总能量
-28.5972
eV
原始总能量
-28.5972
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1405
eV
费米能级态密度
4.0084
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1389_spg15

分解产物

K5Au3 K2Te K

计算时间

2023-07-28 15:13:01.008785

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: agm005806091).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005806091
data_agm005806091
_cell_length_a     7.87452
_cell_length_b     9.01638
_cell_length_c     9.39005
_cell_angle_alpha  113.76034
_cell_angle_beta   109.32446
_cell_angle_gamma  100.60831
_cell_volume       535.50384
_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 0.00650 0.24666 0.89018 1.00000
  K2 K 0.77917 0.69734 0.63979 1.00000
  K3 K 0.38367 0.64351 0.89018 1.00000
  K4 K 0.36062 0.94245 0.63979 1.00000
  K5 K 0.63938 0.05755 0.36021 1.00000
  K6 K 0.61633 0.35649 0.10982 1.00000
  K7 K 0.22083 0.30266 0.36021 1.00000
  K8 K 0.99350 0.75334 0.10982 1.00000
  Te1 Te 0.38305 0.63305 0.26610 1.00000
  Te2 Te 0.61695 0.36695 0.73390 1.00000
  Au1 Au 0.24353 0.99353 0.98706 1.00000
  Au2 Au 0.75647 0.00647 0.01294 1.00000
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