K6Te3(H8O7)4

Alexandria ALEX

Alex-ID: agm005284056 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K6Te3(H8O7)4

Alex-ID

agm005284056

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

718.13

Å³

晶胞参数 a

8.1593

晶胞参数 b

9.3675

晶胞参数 c

10.1318

α 角

101.64

β 角

106.01

γ 角

96.12

组成

元素组成（原子分数）

组成信息

化学式

K6Te3(H8O7)4

6.00 · 8.7%

3.00 · 4.3%

32.00 · 46.4%

28.00 · 40.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5186

eV/atom

校正后总能量

-363.3196

原始总能量

-343.6555

电子结构

间接带隙

3.0001

直接带隙

3.0001

费米能级态密度

0.0000

总磁矩

0.3398

μB

其他信息

原型 ID

A3B6C28D32_0_spg1

分解产物

K6Te3(H8O7)4

计算时间

2024-10-04 23:51:02

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: agm005284056).

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 agm005284056
data_agm005284056
_cell_length_a     8.15926
_cell_length_b     9.36752
_cell_length_c     10.13175
_cell_angle_alpha  101.63898
_cell_angle_beta   106.01186
_cell_angle_gamma  96.11891
_cell_volume       718.13476
_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 0.37660 0.81055 0.04042 1.00000
  K2 K 0.62187 0.18521 0.96149 1.00000
  K3 K 0.99745 0.51562 0.30539 1.00000
  K4 K 0.03818 0.46115 0.70758 1.00000
  K5 K 0.41837 0.78087 0.41111 1.00000
  K6 K 0.57505 0.21234 0.58849 1.00000
  Te1 Te 0.12388 0.14661 0.04714 1.00000
  Te2 Te 0.86490 0.84016 0.94011 1.00000
  Te3 Te 0.00439 0.01426 0.50291 1.00000
  H1 H 0.82667 0.79094 0.52390 1.00000
  H2 H 0.21014 0.24778 0.50007 1.00000
  H3 H 0.16354 0.76381 0.59416 1.00000
  H4 H 0.82801 0.26105 0.42190 1.00000
  H5 H 0.20668 0.02574 0.83425 1.00000
  H6 H 0.78686 0.97001 0.15184 1.00000
  H7 H 0.27196 0.64408 0.64789 1.00000
  H8 H 0.71373 0.36802 0.35076 1.00000
  H9 H 0.96003 0.17145 0.22750 1.00000
  H10 H 0.03595 0.82483 0.76836 1.00000
  H11 H 0.38779 0.45206 0.47559 1.00000
  H12 H 0.68421 0.51324 0.53021 1.00000
  H13 H 0.29795 0.31704 0.33752 1.00000
  H14 H 0.64217 0.64446 0.64141 1.00000
  H15 H 0.44954 0.09053 0.26711 1.00000
  H16 H 0.54570 0.90461 0.72868 1.00000
  H17 H 0.63852 0.04490 0.32090 1.00000
  H18 H 0.36132 0.95987 0.67911 1.00000
  H19 H 0.07257 0.63517 0.08826 1.00000
  H20 H 0.91628 0.35695 0.90277 1.00000
  H21 H 0.73117 0.67247 0.12024 1.00000
  H22 H 0.28052 0.32420 0.89159 1.00000
  H23 H 0.50715 0.66795 0.80806 1.00000
  H24 H 0.48331 0.32980 0.18972 1.00000
  H25 H 0.71958 0.73174 0.27683 1.00000
  H26 H 0.29888 0.26994 0.73778 1.00000
  H27 H 0.91112 0.09141 0.71737 1.00000
  H28 H 0.08687 0.92509 0.28356 1.00000
  H29 H 0.40383 0.51324 0.82041 1.00000
  H30 H 0.60067 0.48546 0.18858 1.00000
  H31 H 0.17470 0.50005 0.08228 1.00000
  H32 H 0.81631 0.49334 0.90920 1.00000
  O1 O 0.89789 0.13320 0.63302 1.00000
  O2 O 0.10907 0.89328 0.37379 1.00000
  O3 O 0.27197 0.05797 0.93775 1.00000
  O4 O 0.71760 0.93067 0.05123 1.00000
  O5 O 0.65826 0.66101 0.18431 1.00000
  O6 O 0.35982 0.33746 0.83276 1.00000
  O7 O 0.19054 0.66281 0.56242 1.00000
  O8 O 0.79087 0.35997 0.44542 1.00000
  O9 O 0.91205 0.03569 0.88597 1.00000
  O10 O 0.07730 0.95178 0.10161 1.00000
  O11 O 0.39214 0.61499 0.80675 1.00000
  O12 O 0.60175 0.38066 0.19683 1.00000
  O13 O 0.97158 0.22863 0.15641 1.00000
  O14 O 0.01351 0.75651 0.82717 1.00000
  O15 O 0.80171 0.84462 0.44923 1.00000
  O16 O 0.20515 0.18040 0.56544 1.00000
  O17 O 0.51423 0.01876 0.31218 1.00000
  O18 O 0.48602 0.98091 0.68742 1.00000
  O19 O 0.18456 0.60460 0.13446 1.00000
  O20 O 0.80670 0.38933 0.85503 1.00000
  O21 O 0.32606 0.21253 0.20427 1.00000
  O22 O 0.66231 0.77499 0.78377 1.00000
  O23 O 0.12276 0.31634 0.97224 1.00000
  O24 O 0.86780 0.67301 0.01805 1.00000
  O25 O 0.87708 0.09200 0.35457 1.00000
  O26 O 0.12369 0.93260 0.65174 1.00000
  O27 O 0.28158 0.37713 0.42725 1.00000
  O28 O 0.59859 0.57635 0.54299 1.00000

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