K2CdH12(SeO7)2

Alexandria ALEX

Alex-ID: agm006288107 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2CdH12(SeO7)2

Alex-ID

agm006288107

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

759.96

Å³

晶胞参数 a

6.4468

晶胞参数 b

12.8974

晶胞参数 c

9.3765

α 角

90.00

β 角

102.90

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2CdH12(SeO7)2

4.00 · 6.5%

2.00 · 3.2%

24.00 · 38.7%

4.00 · 6.5%

28.00 · 45.2%

能量与稳定性

凸包上方能量

0.0044

eV/atom

形成能

-1.4716

eV/atom

校正后总能量

-328.0439

原始总能量

-308.3798

电子结构

间接带隙

3.6868

直接带隙

3.6868

费米能级态密度

0.0000

总磁矩

0.3190

μB

其他信息

原型 ID

AB2C2D12E14_0_spg14

分解产物

K2Cd(SeO4)2 H2O

计算时间

2025-02-26 07:01:26

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: agm006288107).

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 agm006288107
data_agm006288107
_cell_length_a     6.44681
_cell_length_b     12.89739
_cell_length_c     9.37651
_cell_angle_alpha  90.00000
_cell_angle_beta   102.89610
_cell_angle_gamma  90.00000
_cell_volume       759.96444
_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 0.84459 0.83949 0.14767 1.00000
  K2 K 0.15541 0.33949 0.35233 1.00000
  K3 K 0.15541 0.16051 0.85233 1.00000
  K4 K 0.84459 0.66051 0.64767 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  H1 H 0.83190 0.58728 0.22974 1.00000
  H2 H 0.16810 0.08728 0.27026 1.00000
  H3 H 0.16810 0.41272 0.77026 1.00000
  H4 H 0.83190 0.91272 0.72974 1.00000
  H5 H 0.61225 0.62502 0.26405 1.00000
  H6 H 0.38775 0.12502 0.23595 1.00000
  H7 H 0.38775 0.37498 0.73595 1.00000
  H8 H 0.61225 0.87498 0.76405 1.00000
  H9 H 0.42261 0.61246 0.73053 1.00000
  H10 H 0.57739 0.11246 0.76947 1.00000
  H11 H 0.57739 0.38754 0.26947 1.00000
  H12 H 0.42261 0.88754 0.23053 1.00000
  H13 H 0.50446 0.69719 0.85482 1.00000
  H14 H 0.49554 0.19719 0.64518 1.00000
  H15 H 0.49554 0.30281 0.14518 1.00000
  H16 H 0.50446 0.80281 0.35482 1.00000
  H17 H 0.83912 0.43256 0.88314 1.00000
  H18 H 0.16088 0.93256 0.61686 1.00000
  H19 H 0.16088 0.56744 0.11686 1.00000
  H20 H 0.83912 0.06744 0.38314 1.00000
  H21 H 0.83931 0.35366 0.01736 1.00000
  H22 H 0.16069 0.85366 0.48264 1.00000
  H23 H 0.16069 0.64634 0.98264 1.00000
  H24 H 0.83931 0.14634 0.51736 1.00000
  Se1 Se 0.23067 0.63833 0.41984 1.00000
  Se2 Se 0.76933 0.13833 0.08016 1.00000
  Se3 Se 0.76933 0.36167 0.58016 1.00000
  Se4 Se 0.23067 0.86167 0.91984 1.00000
  O1 O 0.07186 0.74272 0.40574 1.00000
  O2 O 0.92814 0.24272 0.09426 1.00000
  O3 O 0.92814 0.25728 0.59426 1.00000
  O4 O 0.07186 0.75728 0.90574 1.00000
  O5 O 0.24152 0.58229 0.58189 1.00000
  O6 O 0.75848 0.08229 0.91811 1.00000
  O7 O 0.75848 0.41771 0.41811 1.00000
  O8 O 0.24152 0.91771 0.08189 1.00000
  O9 O 0.11772 0.55458 0.28760 1.00000
  O10 O 0.88228 0.05458 0.21240 1.00000
  O11 O 0.88228 0.44542 0.71240 1.00000
  O12 O 0.11772 0.94542 0.78760 1.00000
  O13 O 0.47586 0.67283 0.40200 1.00000
  O14 O 0.52414 0.17283 0.09800 1.00000
  O15 O 0.52414 0.32717 0.59800 1.00000
  O16 O 0.47586 0.82717 0.90200 1.00000
  O17 O 0.68826 0.61447 0.18406 1.00000
  O18 O 0.31174 0.11447 0.31594 1.00000
  O19 O 0.31174 0.38553 0.81594 1.00000
  O20 O 0.68826 0.88553 0.68406 1.00000
  O21 O 0.53465 0.62632 0.82189 1.00000
  O22 O 0.46535 0.12632 0.67811 1.00000
  O23 O 0.46535 0.37368 0.17811 1.00000
  O24 O 0.53465 0.87368 0.32189 1.00000
  O25 O 0.80866 0.42666 0.98258 1.00000
  O26 O 0.19134 0.92666 0.51742 1.00000
  O27 O 0.19134 0.57334 0.01742 1.00000
  O28 O 0.80866 0.07334 0.48258 1.00000

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