KTe2(HO2)3

Alexandria ALEX

Alex-ID: agm007754131 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KTe2(HO2)3

Alex-ID

agm007754131

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

359.11

Å³

晶胞参数 a

5.7331

晶胞参数 b

7.0967

晶胞参数 c

9.1154

α 角

92.82

β 角

75.96

γ 角

88.64

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

0.0429

eV/atom

形成能

-1.5278

eV/atom

校正后总能量

-130.3740

原始总能量

-121.9465

电子结构

间接带隙

3.6401

直接带隙

3.7450

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_63_spg1

分解产物

K2Te4O9 H2O

计算时间

2024-05-04 04:20:58.014287

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: agm007754131).

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 agm007754131
data_agm007754131
_cell_length_a     5.73314
_cell_length_b     7.09666
_cell_length_c     9.11538
_cell_angle_alpha  92.82010
_cell_angle_beta   75.96269
_cell_angle_gamma  88.63527
_cell_volume       359.11409
_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 0.92025 0.86458 0.11362 1.00000
  K2 K 0.10621 0.34954 0.89620 1.00000
  Te1 Te 0.15641 0.68860 0.44401 1.00000
  Te2 Te 0.84129 0.19011 0.55379 1.00000
  Te3 Te 0.61435 0.72060 0.77101 1.00000
  Te4 Te 0.40046 0.25825 0.22508 1.00000
  H1 H 0.53790 0.02500 0.93163 1.00000
  H2 H 0.47976 0.53209 0.05063 1.00000
  H3 H 0.49091 0.41316 0.54640 1.00000
  H4 H 0.46682 0.94148 0.46440 1.00000
  H5 H 0.17654 0.72678 0.78507 1.00000
  H6 H 0.82658 0.28916 0.23423 1.00000
  O1 O 0.02890 0.67413 0.65619 1.00000
  O2 O 0.95613 0.32883 0.37923 1.00000
  O3 O 0.43929 0.54447 0.43037 1.00000
  O4 O 0.52837 0.32608 0.62730 1.00000
  O5 O 0.68879 0.60065 0.93232 1.00000
  O6 O 0.32953 0.48632 0.12958 1.00000
  O7 O 0.25983 0.73722 0.87086 1.00000
  O8 O 0.75744 0.25312 0.14458 1.00000
  O9 O 0.29509 0.94001 0.45036 1.00000
  O10 O 0.74757 0.97153 0.46361 1.00000
  O11 O 0.67377 0.97826 0.83776 1.00000
  O12 O 0.34110 0.09295 0.07308 1.00000

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