KTe2(HO2)3

Alexandria ALEX

Alex-ID: agm007754064 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

KTe2(HO2)3

Alex-ID

agm007754064

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

349.19

Å³

晶胞参数 a

4.8669

晶胞参数 b

6.2367

晶胞参数 c

13.1856

α 角

60.75

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

KTe2(HO2)3

2.00 · 8.3%

4.00 · 16.7%

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0242

eV/atom

形成能

-1.5464

eV/atom

校正后总能量

-130.8226

原始总能量

-122.3951

电子结构

间接带隙

3.5535

直接带隙

3.7439

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_57_spg7

分解产物

K2Te4O9 H2O

计算时间

2024-04-07 05:59:56

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: agm007754064).

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 agm007754064
data_agm007754064
_cell_length_a     4.86689
_cell_length_b     6.23673
_cell_length_c     13.18555
_cell_angle_alpha  60.74675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.18607
_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 0.73586 0.00362 0.50230 1.00000
  K2 K 0.26414 0.00362 0.00230 1.00000
  Te1 Te 0.20006 0.32805 0.67238 1.00000
  Te2 Te 0.79994 0.32805 0.17238 1.00000
  Te3 Te 0.33480 0.65657 0.33555 1.00000
  Te4 Te 0.66520 0.65657 0.83555 1.00000
  H1 H 0.22827 0.91546 0.67913 1.00000
  H2 H 0.77173 0.91546 0.17913 1.00000
  H3 H 0.27026 0.08181 0.31468 1.00000
  H4 H 0.72974 0.08181 0.81468 1.00000
  H5 H 0.80782 0.50574 0.51617 1.00000
  H6 H 0.19218 0.50574 0.01617 1.00000
  O1 O 0.45200 0.44752 0.96537 1.00000
  O2 O 0.54800 0.44752 0.46537 1.00000
  O3 O 0.02262 0.56717 0.04235 1.00000
  O4 O 0.97738 0.56717 0.54235 1.00000
  O5 O 0.92267 0.05247 0.15173 1.00000
  O6 O 0.07733 0.05247 0.65173 1.00000
  O7 O 0.55821 0.96717 0.83279 1.00000
  O8 O 0.44179 0.96717 0.33279 1.00000
  O9 O 0.95829 0.26173 0.79439 1.00000
  O10 O 0.04171 0.26173 0.29439 1.00000
  O11 O 0.56811 0.70961 0.21116 1.00000
  O12 O 0.43189 0.70961 0.71116 1.00000

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