KH3(SeO3)2

Alexandria ALEX

Alex-ID: agm007754128 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KH3(SeO3)2

Alex-ID

agm007754128

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

351.80

Å³

晶胞参数 a

5.7972

晶胞参数 b

7.0380

晶胞参数 c

9.1068

α 角

92.67

β 角

107.62

γ 角

94.91

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

0.0158

eV/atom

形成能

-1.4318

eV/atom

校正后总能量

-129.4663

原始总能量

-121.0388

电子结构

间接带隙

4.3250

直接带隙

4.3434

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_63_spg1

分解产物

KH3(SeO3)2

计算时间

2024-04-07 07:52:53

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: agm007754128).

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

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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 agm007754128
data_agm007754128
_cell_length_a     5.79722
_cell_length_b     7.03799
_cell_length_c     9.10679
_cell_angle_alpha  92.67435
_cell_angle_beta   107.61953
_cell_angle_gamma  94.91059
_cell_volume       351.80110
_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 0.83774 0.24944 0.82587 1.00000
  K2 K 0.15319 0.73296 0.17345 1.00000
  H1 H 0.50577 0.00350 0.02416 1.00000
  H2 H 0.48479 0.52532 0.98057 1.00000
  H3 H 0.51827 0.52363 0.48134 1.00000
  H4 H 0.45034 0.00874 0.49189 1.00000
  H5 H 0.15690 0.30437 0.21342 1.00000
  H6 H 0.86363 0.69653 0.79023 1.00000
  Se1 Se 0.19042 0.24643 0.51630 1.00000
  Se2 Se 0.82838 0.77315 0.49882 1.00000
  Se3 Se 0.54656 0.26768 0.19935 1.00000
  Se4 Se 0.47336 0.74754 0.79204 1.00000
  O1 O 0.05101 0.34231 0.34876 1.00000
  O2 O 0.96516 0.65171 0.65354 1.00000
  O3 O 0.46486 0.37783 0.59357 1.00000
  O4 O 0.55009 0.61710 0.40346 1.00000
  O5 O 0.64179 0.37460 0.06397 1.00000
  O6 O 0.37267 0.62818 0.93381 1.00000
  O7 O 0.22529 0.29777 0.12058 1.00000
  O8 O 0.79177 0.71441 0.88094 1.00000
  O9 O 0.27812 0.03445 0.42933 1.00000
  O10 O 0.71782 0.95444 0.57896 1.00000
  O11 O 0.53616 0.02028 0.14320 1.00000
  O12 O 0.45922 0.97473 0.85115 1.00000

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