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K3Li(NpS3)2

Alexandria ALEX

Alex-ID: agm004609986 · 空间群: C2/m (#12)

基础信息

化学式
K3Li(NpS3)2
Alex-ID
agm004609986
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
308.75
ų
晶胞参数 a
6.9918
Å
晶胞参数 b
6.9918
Å
晶胞参数 c
7.6537
Å
α 角
98.70
°
β 角
98.70
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
K3Li(NpS3)2
K
3.00 · 25.0%
Li
1.00 · 8.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-1.6908
eV/atom
校正后总能量
-76.1558
eV
原始总能量
-72.1751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
14.7515
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

K2NpS3 KLiNpS3

计算时间

2022-06-27 20:10:50.101238

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: agm004609986).

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 agm004609986
data_agm004609986
_cell_length_a     6.99182
_cell_length_b     6.99182
_cell_length_c     7.65373
_cell_angle_alpha  98.69682
_cell_angle_beta   98.69682
_cell_angle_gamma  120.03048
_cell_volume       308.74823
_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 0.16011 0.83989 0.50000 1.00000
  K2 K 0.83989 0.16011 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33289 0.66711 0.00000 1.00000
  Np2 Np 0.66711 0.33289 0.00000 1.00000
  S1 S 0.93385 0.58426 0.80119 1.00000
  S2 S 0.71773 0.71773 0.19608 1.00000
  S3 S 0.06615 0.41574 0.19881 1.00000
  S4 S 0.58426 0.93385 0.80119 1.00000
  S5 S 0.28227 0.28227 0.80392 1.00000
  S6 S 0.41574 0.06615 0.19881 1.00000
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