K2NpI6

Alexandria ALEX

Alex-ID: agm017486729 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

K2NpI6

Alex-ID

agm017486729

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

985.04

Å³

晶胞参数 a

8.0346

晶胞参数 b

8.5920

晶胞参数 c

14.2690

α 角

90.00

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

K2NpI6

4.00 · 22.2%

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0174

eV/atom

形成能

-1.0993

eV/atom

校正后总能量

-68.6783

原始总能量

-68.6783

电子结构

间接带隙

0.3292

直接带隙

0.3310

费米能级态密度

9.4202

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C6_7_spg14

分解产物

K2NpI6

计算时间

2025-02-02 06:32:29

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: agm017486729).

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 agm017486729
data_agm017486729
_cell_length_a     8.03464
_cell_length_b     8.59199
_cell_length_c     14.26895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       985.03624
_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 0.00000 0.00000 0.81954 1.00000
  K2 K 0.50000 0.50000 0.68046 1.00000
  K3 K 0.50000 0.50000 0.31954 1.00000
  K4 K 0.00000 0.00000 0.18046 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  I1 I 0.28321 0.14608 0.35160 1.00000
  I2 I 0.28321 0.14608 0.64840 1.00000
  I3 I 0.21903 0.21489 0.00000 1.00000
  I4 I 0.71903 0.28511 0.50000 1.00000
  I5 I 0.78321 0.35392 0.85160 1.00000
  I6 I 0.78321 0.35392 0.14840 1.00000
  I7 I 0.71679 0.85392 0.64840 1.00000
  I8 I 0.71679 0.85392 0.35160 1.00000
  I9 I 0.78097 0.78511 0.00000 1.00000
  I10 I 0.28097 0.71489 0.50000 1.00000
  I11 I 0.21679 0.64608 0.14840 1.00000
  I12 I 0.21679 0.64608 0.85160 1.00000

获取直接链接