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K6NaI8

Alexandria ALEX

Alex-ID: agm006024924 · 空间群: P-31m (#162)

基础信息

化学式
K6NaI8
Alex-ID
agm006024924
元素数
3
位点数
15
空间群
P-31m (#162)
晶系
trigonal
体积
670.56
ų
晶胞参数 a
7.0100
Å
晶胞参数 b
10.5098
Å
晶胞参数 c
10.5098
Å
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
K6NaI8
K
6.00 · 40.0%
Na
1.00 · 6.7%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1090
eV/atom
形成能
-1.2453
eV/atom
校正后总能量
-39.0120
eV
原始总能量
-39.0120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.2781
总磁矩
0.0014
μB

其他信息

原型 ID

AB6C8_78_spg147

分解产物

KI3 NaI KI

计算时间

2023-08-31 08:39:35.434199

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: agm006024924).

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 agm006024924
data_agm006024924
_cell_length_a     7.01000
_cell_length_b     10.50978
_cell_length_c     10.50978
_cell_angle_alpha  120.00009
_cell_angle_beta   90.00031
_cell_angle_gamma  89.99966
_cell_volume       670.55656
_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 0.73425 0.62450 0.99994 1.00000
  K2 K 0.73424 0.00007 0.62457 1.00000
  K3 K 0.73424 0.37543 0.37550 1.00000
  K4 K 0.26575 0.37550 0.00006 1.00000
  K5 K 0.26576 0.99993 0.37543 1.00000
  K6 K 0.26576 0.62457 0.62450 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  I1 I 0.76299 0.00026 0.27305 1.00000
  I2 I 0.76299 0.72695 0.72721 1.00000
  I3 I 0.76299 0.27279 0.99974 1.00000
  I4 I 0.23701 0.99974 0.72695 1.00000
  I5 I 0.23701 0.27305 0.27279 1.00000
  I6 I 0.23701 0.72721 0.00026 1.00000
  I7 I 0.49833 0.33333 0.66667 1.00000
  I8 I 0.50167 0.66666 0.33333 1.00000
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