K9InSb4

Alexandria ALEX

Alex-ID: agm020746541 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

K9InSb4

Alex-ID

agm020746541

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

1,107.10

Å³

晶胞参数 a

10.6976

晶胞参数 b

10.6976

晶胞参数 c

11.1707

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

K9InSb4

18.00 · 64.3%

2.00 · 7.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4269

eV/atom

校正后总能量

-70.3120

原始总能量

-70.3120

电子结构

间接带隙

0.3805

直接带隙

0.3862

费米能级态密度

-0.6840

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C9_76_spg194

分解产物

K9InSb4

计算时间

2024-11-15 19:10:35.119599

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: agm020746541).

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 agm020746541
data_agm020746541
_cell_length_a     10.69761
_cell_length_b     10.69761
_cell_length_c     11.17074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1107.09806
_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 0.20685 0.41370 0.54555 1.00000
  K2 K 0.79315 0.20685 0.04555 1.00000
  K3 K 0.41370 0.20685 0.04555 1.00000
  K4 K 0.58630 0.79315 0.54555 1.00000
  K5 K 0.20685 0.79315 0.54555 1.00000
  K6 K 0.79315 0.58630 0.45445 1.00000
  K7 K 0.79315 0.20685 0.45445 1.00000
  K8 K 0.79315 0.58630 0.04555 1.00000
  K9 K 0.41370 0.20685 0.45445 1.00000
  K10 K 0.58630 0.79315 0.95445 1.00000
  K11 K 0.20685 0.41370 0.95445 1.00000
  K12 K 0.20685 0.79315 0.95445 1.00000
  K13 K 0.12023 0.24045 0.25000 1.00000
  K14 K 0.87977 0.12023 0.75000 1.00000
  K15 K 0.24045 0.12023 0.75000 1.00000
  K16 K 0.75955 0.87977 0.25000 1.00000
  K17 K 0.12023 0.87977 0.25000 1.00000
  K18 K 0.87977 0.75955 0.75000 1.00000
  In1 In 0.33333 0.66667 0.25000 1.00000
  In2 In 0.66667 0.33333 0.75000 1.00000
  Sb1 Sb 0.48737 0.51263 0.25000 1.00000
  Sb2 Sb 0.97475 0.48737 0.75000 1.00000
  Sb3 Sb 0.51263 0.02525 0.75000 1.00000
  Sb4 Sb 0.48737 0.97475 0.25000 1.00000
  Sb5 Sb 0.02525 0.51263 0.25000 1.00000
  Sb6 Sb 0.51263 0.48737 0.75000 1.00000
  Sb7 Sb 0.00000 0.00000 0.00000 1.00000
  Sb8 Sb 0.00000 0.00000 0.50000 1.00000

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