KH3(SeO3)2

Alexandria ALEX

Alex-ID: agm007754057 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

KH3(SeO3)2

Alex-ID

agm007754057

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

363.02

Å³

晶胞参数 a

5.1368

晶胞参数 b

6.3717

晶胞参数 c

12.2873

α 角

64.51

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KH3(SeO3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0023

eV/atom

形成能

-1.4452

eV/atom

校正后总能量

-129.7893

原始总能量

-121.3618

电子结构

间接带隙

4.2671

直接带隙

4.3144

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_57_spg7

分解产物

KH3(SeO3)2

计算时间

2024-04-22 05:52:38.642306

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: agm007754057).

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 agm007754057
data_agm007754057
_cell_length_a     5.13684
_cell_length_b     6.37166
_cell_length_c     12.28734
_cell_angle_alpha  64.50974
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.01944
_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 0.75175 0.00871 0.49651 1.00000
  K2 K 0.24825 0.00871 0.99651 1.00000
  H1 H 0.27226 0.29778 0.32014 1.00000
  H2 H 0.72774 0.29778 0.82014 1.00000
  H3 H 0.20563 0.69083 0.68150 1.00000
  H4 H 0.79437 0.69083 0.18150 1.00000
  H5 H 0.68964 0.52817 0.48784 1.00000
  H6 H 0.31036 0.52817 0.98784 1.00000
  Se1 Se 0.35714 0.65379 0.33034 1.00000
  Se2 Se 0.64286 0.65379 0.83034 1.00000
  Se3 Se 0.10778 0.34781 0.66035 1.00000
  Se4 Se 0.89222 0.34781 0.16035 1.00000
  O1 O 0.07815 0.37056 0.04147 1.00000
  O2 O 0.92185 0.37056 0.54147 1.00000
  O3 O 0.46797 0.64324 0.95808 1.00000
  O4 O 0.53203 0.64324 0.45808 1.00000
  O5 O 0.56970 0.36408 0.85199 1.00000
  O6 O 0.43030 0.36408 0.35199 1.00000
  O7 O 0.95873 0.63616 0.15438 1.00000
  O8 O 0.04127 0.63616 0.65438 1.00000
  O9 O 0.54694 0.81125 0.21221 1.00000
  O10 O 0.45306 0.81125 0.71221 1.00000
  O11 O 0.93680 0.18059 0.78718 1.00000
  O12 O 0.06320 0.18059 0.28718 1.00000

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