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KCu2Te2O7

Alexandria ALEX

Alex-ID: agm004589313 · 空间群: R32 (#155)

基础信息

化学式
KCu2Te2O7
Alex-ID
agm004589313
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
238.56
ų
晶胞参数 a
5.6633
Å
晶胞参数 b
5.6633
Å
晶胞参数 c
9.1901
Å
α 角
72.05
°
β 角
72.05
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
KCu2Te2O7
K
1.00 · 8.3%
Cu
2.00 · 16.7%
Te
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1473
eV/atom
形成能
-1.2646
eV/atom
校正后总能量
-65.5876
eV
原始总能量
-60.6716
eV

电子结构

间接带隙
0.3671
eV
直接带隙
0.4445
eV
费米能级态密度
-0.0060
总磁矩
3.0118
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

K2Te4O9 K(TeO3)2 CuO

计算时间

2022-06-26 02:32:49.484763

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: agm004589313).

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 agm004589313
data_agm004589313
_cell_length_a     5.66328
_cell_length_b     5.66328
_cell_length_c     9.19010
_cell_angle_alpha  72.05410
_cell_angle_beta   72.05410
_cell_angle_gamma  60.00000
_cell_volume       238.56025
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.93011 0.93011 0.20968 1.00000
  Cu2 Cu 0.06989 0.06989 0.79032 1.00000
  Te1 Te 0.72842 0.72842 0.81473 1.00000
  Te2 Te 0.27158 0.27158 0.18527 1.00000
  O1 O 0.18800 0.97040 0.29059 1.00000
  O2 O 0.55101 0.18800 0.29059 1.00000
  O3 O 0.97040 0.55101 0.29059 1.00000
  O4 O 0.44899 0.02960 0.70941 1.00000
  O5 O 0.81200 0.44899 0.70941 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.02960 0.81200 0.70941 1.00000
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