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K2TeH6SeO10

Alexandria ALEX

Alex-ID: agm006320596 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
K2TeH6SeO10
Alex-ID
agm006320596
元素数
5
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,039.13
ų
晶胞参数 a
12.0015
Å
晶胞参数 b
7.2190
Å
晶胞参数 c
12.8036
Å
α 角
90.00
°
β 角
110.49
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2TeH6SeO10
K
8.00 · 10.0%
Te
4.00 · 5.0%
H
24.00 · 30.0%
Se
4.00 · 5.0%
O
40.00 · 50.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.5383
eV/atom
校正后总能量
-434.4952
eV
原始总能量
-406.4036
eV

电子结构

间接带隙
3.3596
eV
直接带隙
3.3783
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6E10_3_spg14

分解产物

K2TeH6SeO10

计算时间

2025-01-08 07:22:09

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: agm006320596).

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 agm006320596
data_agm006320596
_cell_length_a     12.00151
_cell_length_b     7.21901
_cell_length_c     12.80364
_cell_angle_alpha  90.00000
_cell_angle_beta   110.48730
_cell_angle_gamma  90.00000
_cell_volume       1039.13165
_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 0.39042 0.47029 0.64549 1.00000
  K2 K 0.60958 0.52971 0.35451 1.00000
  K3 K 0.10958 0.97029 0.35451 1.00000
  K4 K 0.89042 0.02971 0.64549 1.00000
  K5 K 0.64387 0.99376 0.84071 1.00000
  K6 K 0.35613 0.00624 0.15929 1.00000
  K7 K 0.85613 0.49376 0.15929 1.00000
  K8 K 0.14387 0.50624 0.84071 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.00000 1.00000
  H1 H 0.89800 0.30432 0.93337 1.00000
  H2 H 0.10200 0.69568 0.06663 1.00000
  H3 H 0.60200 0.80432 0.06663 1.00000
  H4 H 0.39800 0.19568 0.93337 1.00000
  H5 H 0.67333 0.79075 0.60666 1.00000
  H6 H 0.32667 0.20925 0.39334 1.00000
  H7 H 0.82667 0.29075 0.39334 1.00000
  H8 H 0.17333 0.70925 0.60666 1.00000
  H9 H 0.87307 0.76185 0.41807 1.00000
  H10 H 0.12693 0.23815 0.58193 1.00000
  H11 H 0.62693 0.26185 0.58193 1.00000
  H12 H 0.37307 0.73815 0.41807 1.00000
  H13 H 0.87790 0.50537 0.62007 1.00000
  H14 H 0.12210 0.49463 0.37993 1.00000
  H15 H 0.62210 0.00537 0.37993 1.00000
  H16 H 0.37790 0.99463 0.62007 1.00000
  H17 H 0.60367 0.45600 0.86597 1.00000
  H18 H 0.39633 0.54400 0.13403 1.00000
  H19 H 0.89633 0.95600 0.13403 1.00000
  H20 H 0.10367 0.04400 0.86597 1.00000
  H21 H 0.89295 0.75488 0.86707 1.00000
  H22 H 0.10705 0.24512 0.13293 1.00000
  H23 H 0.60705 0.25488 0.13293 1.00000
  H24 H 0.39295 0.74512 0.86707 1.00000
  Se1 Se 0.74686 0.49429 0.74409 1.00000
  Se2 Se 0.25314 0.50571 0.25591 1.00000
  Se3 Se 0.75314 0.99429 0.25591 1.00000
  Se4 Se 0.24686 0.00571 0.74409 1.00000
  O1 O 0.77841 0.77011 0.28701 1.00000
  O2 O 0.22159 0.22989 0.71299 1.00000
  O3 O 0.72159 0.27011 0.71299 1.00000
  O4 O 0.27841 0.72989 0.28701 1.00000
  O5 O 0.65186 0.92535 0.60942 1.00000
  O6 O 0.34814 0.07465 0.39058 1.00000
  O7 O 0.84814 0.42535 0.39058 1.00000
  O8 O 0.15186 0.57465 0.60942 1.00000
  O9 O 0.57818 0.36446 0.91330 1.00000
  O10 O 0.42182 0.63554 0.08670 1.00000
  O11 O 0.92182 0.86446 0.08670 1.00000
  O12 O 0.07818 0.13554 0.91330 1.00000
  O13 O 0.88837 0.89391 0.86166 1.00000
  O14 O 0.11163 0.10609 0.13834 1.00000
  O15 O 0.61163 0.39391 0.13834 1.00000
  O16 O 0.38837 0.60609 0.86166 1.00000
  O17 O 0.87593 0.51751 0.85164 1.00000
  O18 O 0.12407 0.48249 0.14836 1.00000
  O19 O 0.62407 0.01751 0.14836 1.00000
  O20 O 0.37593 0.98249 0.85164 1.00000
  O21 O 0.60912 0.70770 0.01347 1.00000
  O22 O 0.39088 0.29230 0.98653 1.00000
  O23 O 0.89088 0.20770 0.98653 1.00000
  O24 O 0.10912 0.79230 0.01347 1.00000
  O25 O 0.63397 0.58782 0.77449 1.00000
  O26 O 0.36603 0.41218 0.22551 1.00000
  O27 O 0.86603 0.08782 0.22551 1.00000
  O28 O 0.13397 0.91218 0.77449 1.00000
  O29 O 0.94931 0.42767 0.62409 1.00000
  O30 O 0.05069 0.57233 0.37591 1.00000
  O31 O 0.55069 0.92767 0.37591 1.00000
  O32 O 0.44931 0.07233 0.62409 1.00000
  O33 O 0.75662 0.60447 0.63101 1.00000
  O34 O 0.24338 0.39553 0.36899 1.00000
  O35 O 0.74338 0.10447 0.36899 1.00000
  O36 O 0.25662 0.89553 0.63101 1.00000
  O37 O 0.93462 0.74847 0.49567 1.00000
  O38 O 0.06538 0.25153 0.50433 1.00000
  O39 O 0.56538 0.24847 0.50433 1.00000
  O40 O 0.43462 0.75153 0.49567 1.00000
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