K2Ta(IO3)6

Alexandria ALEX

Alex-ID: agm020676136 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

K2Ta(IO3)6

Alex-ID

agm020676136

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

453.41

Å³

晶胞参数 a

7.7475

晶胞参数 b

7.7475

晶胞参数 c

7.7475

α 角

97.09

β 角

97.09

γ 角

97.09

组成

元素组成（原子分数）

组成信息

化学式

K2Ta(IO3)6

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0314

eV/atom

形成能

-1.2786

eV/atom

校正后总能量

-147.1279

原始总能量

-134.4867

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.5350

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C6D18_3_spg148

分解产物

K2I4O11 KTa13O33 I I2O5

计算时间

2024-07-25 03:35:58.442036

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: agm020676136).

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 agm020676136
data_agm020676136
_cell_length_a     7.74754
_cell_length_b     7.74754
_cell_length_c     7.74754
_cell_angle_alpha  97.08550
_cell_angle_beta   97.08550
_cell_angle_gamma  97.08550
_cell_volume       453.40960
_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 0.17449 0.17449 0.17449 1.00000
  K2 K 0.82551 0.82551 0.82551 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  I1 I 0.70991 0.33546 0.12389 1.00000
  I2 I 0.87611 0.29009 0.66454 1.00000
  I3 I 0.12389 0.70991 0.33546 1.00000
  I4 I 0.33546 0.12389 0.70991 1.00000
  I5 I 0.29009 0.66454 0.87611 1.00000
  I6 I 0.66454 0.87611 0.29009 1.00000
  O1 O 0.71831 0.08814 0.61053 1.00000
  O2 O 0.61053 0.71831 0.08814 1.00000
  O3 O 0.91186 0.38947 0.28169 1.00000
  O4 O 0.90487 0.91250 0.30809 1.00000
  O5 O 0.69336 0.44286 0.67077 1.00000
  O6 O 0.30809 0.90487 0.91250 1.00000
  O7 O 0.08814 0.61053 0.71831 1.00000
  O8 O 0.69191 0.09513 0.08750 1.00000
  O9 O 0.30664 0.55714 0.32923 1.00000
  O10 O 0.67077 0.69336 0.44286 1.00000
  O11 O 0.28169 0.91186 0.38947 1.00000
  O12 O 0.32923 0.30664 0.55714 1.00000
  O13 O 0.38947 0.28169 0.91186 1.00000
  O14 O 0.91250 0.30809 0.90487 1.00000
  O15 O 0.08750 0.69191 0.09513 1.00000
  O16 O 0.44286 0.67077 0.69336 1.00000
  O17 O 0.09513 0.08750 0.69191 1.00000
  O18 O 0.55714 0.32923 0.30664 1.00000

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