K3TaI8

Alexandria ALEX

Alex-ID: agm005966464 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

K3TaI8

Alex-ID

agm005966464

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

1,089.89

Å³

晶胞参数 a

10.9816

晶胞参数 b

10.7051

晶胞参数 c

10.7051

α 角

120.00

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

K3TaI8

6.00 · 25.0%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0532

eV/atom

形成能

-0.9038

eV/atom

校正后总能量

-76.8123

原始总能量

-76.8123

电子结构

间接带隙

0.9341

直接带隙

0.9512

费米能级态密度

-0.1213

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C8_230_spg186

分解产物

TaI5 KI

计算时间

2023-09-08 05:09:28.655421

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: agm005966464).

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 agm005966464
data_agm005966464
_cell_length_a     10.98162
_cell_length_b     10.70514
_cell_length_c     10.70514
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1089.88730
_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 0.68352 0.69933 0.84967 1.00000
  K2 K 0.68352 0.15033 0.30067 1.00000
  K3 K 0.68352 0.15033 0.84967 1.00000
  K4 K 0.18352 0.30067 0.15033 1.00000
  K5 K 0.18352 0.84967 0.69933 1.00000
  K6 K 0.18352 0.84967 0.15033 1.00000
  Ta1 Ta 0.14469 0.33333 0.66667 1.00000
  Ta2 Ta 0.64469 0.66667 0.33333 1.00000
  I1 I 0.00785 0.08951 0.54476 1.00000
  I2 I 0.00785 0.45524 0.91049 1.00000
  I3 I 0.00785 0.45524 0.54476 1.00000
  I4 I 0.50785 0.91049 0.45524 1.00000
  I5 I 0.50785 0.54476 0.08951 1.00000
  I6 I 0.50785 0.54476 0.45524 1.00000
  I7 I 0.80044 0.42281 0.21140 1.00000
  I8 I 0.80044 0.78860 0.57719 1.00000
  I9 I 0.80044 0.78860 0.21140 1.00000
  I10 I 0.30044 0.57719 0.78860 1.00000
  I11 I 0.30044 0.21140 0.42281 1.00000
  I12 I 0.30044 0.21140 0.78860 1.00000
  I13 I 0.67481 0.33333 0.66667 1.00000
  I14 I 0.17481 0.66667 0.33333 1.00000
  I15 I 0.97809 0.00000 0.00000 1.00000
  I16 I 0.47809 0.00000 0.00000 1.00000

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