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K2YInI6

Alexandria ALEX

Alex-ID: agm066423650 · 空间群: P2_1/c (#14)

基础信息

化学式
K2YInI6
Alex-ID
agm066423650
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
911.26
ų
晶胞参数 a
9.0000
Å
晶胞参数 b
8.3047
Å
晶胞参数 c
14.7496
Å
α 角
55.75
°
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
K2YInI6
K
4.00 · 20.0%
Y
2.00 · 10.0%
In
2.00 · 10.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.2467
eV/atom
校正后总能量
-66.4097
eV
原始总能量
-66.4097
eV

电子结构

间接带隙
2.5456
eV
直接带隙
2.5828
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2226_spg4

分解产物

K3YI6 YI3 InI

计算时间

2024-09-26 11:14:23.708244

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: agm066423650).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm066423650
data_agm066423650
_cell_length_a     9.00001
_cell_length_b     8.30467
_cell_length_c     14.74960
_cell_angle_alpha  55.75117
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       911.25817
_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 0.40291 0.78647 0.75216 1.00000
  K2 K 0.09709 0.78647 0.25216 1.00000
  K3 K 0.59709 0.21353 0.24784 1.00000
  K4 K 0.90291 0.21353 0.74784 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.17270 0.86542 0.93507 1.00000
  I2 I 0.32730 0.86542 0.43507 1.00000
  I3 I 0.82730 0.13458 0.06493 1.00000
  I4 I 0.67270 0.13458 0.56493 1.00000
  I5 I 0.20821 0.27233 0.56603 1.00000
  I6 I 0.29179 0.27233 0.06603 1.00000
  I7 I 0.79179 0.72767 0.43397 1.00000
  I8 I 0.70821 0.72767 0.93397 1.00000
  I9 I 0.03896 0.59942 0.76827 1.00000
  I10 I 0.46104 0.59942 0.26827 1.00000
  I11 I 0.96104 0.40058 0.23173 1.00000
  I12 I 0.53896 0.40058 0.73173 1.00000
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