K4H5(SeO4)4

Alexandria ALEX

Alex-ID: agm003238197 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4H5(SeO4)4

Alex-ID

agm003238197

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

464.01

Å³

晶胞参数 a

7.7091

晶胞参数 b

7.9958

晶胞参数 c

7.9625

α 角

71.72

β 角

86.76

γ 角

84.94

组成

元素组成（原子分数）

组成信息

化学式

K4H5(SeO4)4

4.00 · 13.8%

5.00 · 17.2%

4.00 · 13.8%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0731

eV/atom

形成能

-1.4582

eV/atom

校正后总能量

-156.1889

原始总能量

-144.9522

电子结构

间接带隙

0.0000

直接带隙

0.2287

费米能级态密度

3.9041

总磁矩

0.7315

μB

其他信息

原型 ID

A4B4C5D16_0_spg2

分解产物

KHSeO4 K3H(SeO4)2 KH3(SeO3)2 H2O

计算时间

2021-12-15 01:00:23.966274

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: agm003238197).

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 agm003238197
data_agm003238197
_cell_length_a     7.70908
_cell_length_b     7.99578
_cell_length_c     7.96251
_cell_angle_alpha  71.72296
_cell_angle_beta   86.75683
_cell_angle_gamma  84.93670
_cell_volume       464.01391
_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 0.66475 0.18688 0.33866 1.00000
  K2 K 0.33525 0.81312 0.66134 1.00000
  K3 K 0.03830 0.75249 0.21260 1.00000
  K4 K 0.96170 0.24751 0.78740 1.00000
  H1 H 0.24768 0.42716 0.04126 1.00000
  H2 H 0.75232 0.57284 0.95874 1.00000
  H3 H 0.64797 0.99964 0.08650 1.00000
  H4 H 0.35203 0.00036 0.91350 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.12895 0.21600 0.28386 1.00000
  Se2 Se 0.87105 0.78400 0.71614 1.00000
  Se3 Se 0.53197 0.71685 0.19370 1.00000
  Se4 Se 0.46803 0.28315 0.80630 1.00000
  O1 O 0.00166 0.25843 0.44162 1.00000
  O2 O 0.99834 0.74157 0.55838 1.00000
  O3 O 0.31804 0.11009 0.80992 1.00000
  O4 O 0.68196 0.88991 0.19008 1.00000
  O5 O 0.31487 0.10021 0.35068 1.00000
  O6 O 0.68513 0.89979 0.64932 1.00000
  O7 O 0.43176 0.63726 0.40373 1.00000
  O8 O 0.56824 0.36274 0.59627 1.00000
  O9 O 0.37479 0.80636 0.04402 1.00000
  O10 O 0.62521 0.19364 0.95598 1.00000
  O11 O 0.65966 0.55063 0.15362 1.00000
  O12 O 0.34034 0.44937 0.84638 1.00000
  O13 O 0.02091 0.13531 0.15569 1.00000
  O14 O 0.97909 0.86469 0.84431 1.00000
  O15 O 0.18333 0.43225 0.15513 1.00000
  O16 O 0.81667 0.56775 0.84487 1.00000

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