K8TeP8(H5O16)2

Alexandria ALEX

Alex-ID: agm005245906 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K8TeP8(H5O16)2

Alex-ID

agm005245906

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

833.90

Å³

晶胞参数 a

7.6267

晶胞参数 b

10.7985

晶胞参数 c

11.7064

α 角

66.81

β 角

79.14

γ 角

70.57

组成

元素组成（原子分数）

组成信息

化学式

K8TeP8(H5O16)2

8.00 · 13.6%

1.00 · 1.7%

8.00 · 13.6%

10.00 · 16.9%

32.00 · 54.2%

能量与稳定性

凸包上方能量

0.0279

eV/atom

形成能

-2.2608

eV/atom

校正后总能量

-379.6860

原始总能量

-357.2127

电子结构

间接带隙

3.7764

直接带隙

3.8048

费米能级态密度

0.0000

总磁矩

0.0010

μB

其他信息

原型 ID

AB8C8D10E32_0_spg2

分解产物

TeO3 KP(HO2)2 KPO3

计算时间

2023-05-26 13:23:37.280777

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: agm005245906).

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 agm005245906
data_agm005245906
_cell_length_a     7.62666
_cell_length_b     10.79855
_cell_length_c     11.70641
_cell_angle_alpha  66.80868
_cell_angle_beta   79.14462
_cell_angle_gamma  70.57086
_cell_volume       833.90267
_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 0.25918 0.10727 0.56141 1.00000
  K2 K 0.74082 0.89273 0.43859 1.00000
  K3 K 0.08738 0.61163 0.03104 1.00000
  K4 K 0.91262 0.38837 0.96896 1.00000
  K5 K 0.83671 0.41130 0.64026 1.00000
  K6 K 0.16329 0.58870 0.35974 1.00000
  K7 K 0.36138 0.08891 0.15372 1.00000
  K8 K 0.63862 0.91109 0.84628 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.42928 0.71782 0.71554 1.00000
  P2 P 0.57072 0.28218 0.28446 1.00000
  P3 P 0.42485 0.41968 0.85755 1.00000
  P4 P 0.57515 0.58032 0.14245 1.00000
  P5 P 0.36802 0.31704 0.66979 1.00000
  P6 P 0.63198 0.68296 0.33021 1.00000
  P7 P 0.71159 0.19169 0.53402 1.00000
  P8 P 0.28841 0.80831 0.46598 1.00000
  H1 H 0.18134 0.15538 0.83880 1.00000
  H2 H 0.81866 0.84462 0.16120 1.00000
  H3 H 0.30101 0.82358 0.06875 1.00000
  H4 H 0.69899 0.17642 0.93125 1.00000
  H5 H 0.15124 0.88707 0.83954 1.00000
  H6 H 0.84876 0.11293 0.16046 1.00000
  H7 H 0.82377 0.66647 0.73284 1.00000
  H8 H 0.17623 0.33353 0.26716 1.00000
  H9 H 0.96800 0.32855 0.28823 1.00000
  H10 H 0.03200 0.67145 0.71177 1.00000
  O1 O 0.95606 0.83459 0.13721 1.00000
  O2 O 0.04394 0.16541 0.86279 1.00000
  O3 O 0.26546 0.92929 0.02617 1.00000
  O4 O 0.73454 0.07071 0.97383 1.00000
  O5 O 0.02732 0.89705 0.88823 1.00000
  O6 O 0.97268 0.10295 0.11177 1.00000
  O7 O 0.62935 0.67762 0.66745 1.00000
  O8 O 0.37065 0.32238 0.33255 1.00000
  O9 O 0.64091 0.15669 0.24462 1.00000
  O10 O 0.35909 0.84331 0.75538 1.00000
  O11 O 0.62139 0.41276 0.16749 1.00000
  O12 O 0.37861 0.58724 0.83251 1.00000
  O13 O 0.29111 0.73251 0.61772 1.00000
  O14 O 0.70889 0.26749 0.38228 1.00000
  O15 O 0.28933 0.36707 0.96088 1.00000
  O16 O 0.71067 0.63293 0.03912 1.00000
  O17 O 0.63149 0.35159 0.86876 1.00000
  O18 O 0.36851 0.64841 0.13124 1.00000
  O19 O 0.62862 0.56707 0.27591 1.00000
  O20 O 0.37138 0.43293 0.72409 1.00000
  O21 O 0.38569 0.17585 0.77242 1.00000
  O22 O 0.61431 0.82415 0.22758 1.00000
  O23 O 0.79483 0.61999 0.40963 1.00000
  O24 O 0.20517 0.38001 0.59037 1.00000
  O25 O 0.44086 0.68494 0.42043 1.00000
  O26 O 0.55914 0.31506 0.57957 1.00000
  O27 O 0.64380 0.06439 0.57543 1.00000
  O28 O 0.35620 0.93561 0.42457 1.00000
  O29 O 0.10364 0.81399 0.43600 1.00000
  O30 O 0.89636 0.18601 0.56400 1.00000
  O31 O 0.06595 0.35061 0.22337 1.00000
  O32 O 0.93405 0.64939 0.77663 1.00000

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