K2NpS3

Alexandria ALEX

Alex-ID: agm005671999 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K2NpS3

Alex-ID

agm005671999

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

333.78

Å³

晶胞参数 a

7.2431

晶胞参数 b

7.2431

晶胞参数 c

7.7478

α 角

99.16

β 角

99.16

γ 角

119.98

组成

元素组成（原子分数）

组成信息

化学式

K2NpS3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6941

eV/atom

校正后总能量

-75.3839

原始总能量

-71.4031

电子结构

间接带隙

0.0212

直接带隙

0.0431

费米能级态密度

17.3253

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C3_417_spg8

分解产物

K2NpS3

计算时间

2023-08-25 03:56:39.960184

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: agm005671999).

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 agm005671999
data_agm005671999
_cell_length_a     7.24305
_cell_length_b     7.24306
_cell_length_c     7.74775
_cell_angle_alpha  99.15846
_cell_angle_beta   99.15858
_cell_angle_gamma  119.97684
_cell_volume       333.78499
_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 0.83335 0.16664 0.50000 1.00000
  K2 K 0.33333 0.66667 0.00000 1.00000
  K3 K 0.17738 0.82262 0.50000 1.00000
  K4 K 0.48930 0.51070 0.50000 1.00000
  Np1 Np 0.00078 0.99922 1.00000 1.00000
  Np2 Np 0.66588 0.33412 0.00000 1.00000
  S1 S 0.64026 0.97360 0.79744 1.00000
  S2 S 0.02640 0.35974 0.20256 1.00000
  S3 S 0.88660 0.59708 0.79622 1.00000
  S4 S 0.26374 0.21993 0.79621 1.00000
  S5 S 0.40292 0.11340 0.20378 1.00000
  S6 S 0.78007 0.73626 0.20378 1.00000

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