KTa(IO4)2

Alexandria ALEX

Alex-ID: agm004875138 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

KTa(IO4)2

Alex-ID

agm004875138

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

192.04

Å³

晶胞参数 a

5.6022

晶胞参数 b

6.5316

晶胞参数 c

7.4363

α 角

52.33

β 角

67.87

γ 角

64.60

组成

元素组成（原子分数）

组成信息

化学式

KTa(IO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1257

eV/atom

形成能

-1.6401

eV/atom

校正后总能量

-75.4013

原始总能量

-69.7830

电子结构

间接带隙

2.1337

直接带隙

2.2708

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

K2I4O11 KTa13O33 I2O5

计算时间

2023-01-03 13:21:07.987608

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: agm004875138).

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 agm004875138
data_agm004875138
_cell_length_a     5.60221
_cell_length_b     6.53156
_cell_length_c     7.43628
_cell_angle_alpha  52.32592
_cell_angle_beta   67.87177
_cell_angle_gamma  64.60498
_cell_volume       192.04415
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27587 0.25461 0.19365 1.00000
  I2 I 0.72413 0.74539 0.80635 1.00000
  O1 O 0.90783 0.38926 0.79507 1.00000
  O2 O 0.68248 0.52108 0.11396 1.00000
  O3 O 0.09217 0.61074 0.20493 1.00000
  O4 O 0.31752 0.47892 0.88604 1.00000
  O5 O 0.63598 0.01243 0.20734 1.00000
  O6 O 0.36402 0.98757 0.79266 1.00000
  O7 O 0.14424 0.01243 0.20734 1.00000
  O8 O 0.85576 0.98757 0.79266 1.00000

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