K4Y6NiI18

Alexandria ALEX

Alex-ID: agm021237166 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K4Y6NiI18

Alex-ID

agm021237166

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,298.41

Å³

晶胞参数 a

11.7084

晶胞参数 b

11.7971

晶胞参数 c

11.7562

α 角

104.22

β 角

117.30

γ 角

101.98

组成

元素组成（原子分数）

组成信息

化学式

K4Y6NiI18

4.00 · 13.8%

6.00 · 20.7%

1.00 · 3.4%

18.00 · 62.1%

能量与稳定性

凸包上方能量

0.0534

eV/atom

形成能

-1.3056

eV/atom

校正后总能量

-114.7370

原始总能量

-114.7370

电子结构

间接带隙

0.2827

直接带隙

0.3462

费米能级态密度

2.6770

总磁矩

2.0567

μB

其他信息

原型 ID

AB4C6D18_4_spg2

分解产物

YNiI K3YI6 YI3 K4Y6NiI14

计算时间

2024-11-02 05:50:35.266403

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: agm021237166).

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 agm021237166
data_agm021237166
_cell_length_a     11.70837
_cell_length_b     11.79710
_cell_length_c     11.75616
_cell_angle_alpha  104.22039
_cell_angle_beta   117.30131
_cell_angle_gamma  101.98469
_cell_volume       1298.40825
_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 0.24270 0.62906 0.53028 1.00000
  K2 K 0.75730 0.37094 0.46972 1.00000
  K3 K 0.59029 0.69513 0.22995 1.00000
  K4 K 0.40971 0.30487 0.77005 1.00000
  Y1 Y 0.24051 0.16869 0.06530 1.00000
  Y2 Y 0.75949 0.83131 0.93470 1.00000
  Y3 Y 0.16484 0.86038 0.15097 1.00000
  Y4 Y 0.83516 0.13962 0.84903 1.00000
  Y5 Y 0.03719 0.15962 0.26422 1.00000
  Y6 Y 0.96281 0.84038 0.73578 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  I1 I 0.19794 0.01861 0.42329 1.00000
  I2 I 0.80206 0.98139 0.57671 1.00000
  I3 I 0.30951 0.34850 0.34601 1.00000
  I4 I 0.69049 0.65150 0.65399 1.00000
  I5 I 0.07837 0.32905 0.53286 1.00000
  I6 I 0.92163 0.67095 0.46714 1.00000
  I7 I 0.23094 0.02288 0.80419 1.00000
  I8 I 0.76906 0.97712 0.19581 1.00000
  I9 I 0.32527 0.71976 0.29880 1.00000
  I10 I 0.67473 0.28024 0.70120 1.00000
  I11 I 0.87706 0.30760 0.12067 1.00000
  I12 I 0.12294 0.69240 0.87933 1.00000
  I13 I 0.43337 0.04813 0.22417 1.00000
  I14 I 0.56663 0.95187 0.77583 1.00000
  I15 I 0.10244 0.32621 0.92238 1.00000
  I16 I 0.89756 0.67379 0.07762 1.00000
  I17 I 0.51051 0.36256 0.13230 1.00000
  I18 I 0.48949 0.63744 0.86770 1.00000

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