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K3SmNp2N6

Alexandria ALEX

Alex-ID: agm034676099 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K3SmNp2N6
Alex-ID
agm034676099
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
208.61
ų
晶胞参数 a
8.3343
Å
晶胞参数 b
8.3343
Å
晶胞参数 c
7.5900
Å
α 角
70.56
°
β 角
70.56
°
γ 角
24.89
°

组成

元素组成（原子分数）
组成信息
化学式
K3SmNp2N6
K
3.00 · 25.0%
Sm
1.00 · 8.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-0.9939
eV/atom
校正后总能量
-93.5536
eV
原始总能量
-93.5536
eV

电子结构

间接带隙
0.1194
eV
直接带隙
0.1607
eV
费米能级态密度
5.5486
总磁矩
2.0003
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

K3SmNp2N6

计算时间

2024-10-27 08:34:27.222408

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: agm034676099).

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 agm034676099
data_agm034676099
_cell_length_a     8.33425
_cell_length_b     8.33425
_cell_length_c     7.58998
_cell_angle_alpha  70.56499
_cell_angle_beta   70.56499
_cell_angle_gamma  24.89053
_cell_volume       208.61148
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.83432 0.83432 0.82974 1.00000
  K3 K 0.16568 0.16568 0.17026 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.83137 0.83137 0.33007 1.00000
  Np2 Np 0.16863 0.16863 0.66993 1.00000
  N1 N 0.34049 0.34049 0.14805 1.00000
  N2 N 0.69311 0.69311 0.46094 1.00000
  N3 N 0.65951 0.65951 0.85195 1.00000
  N4 N 0.03641 0.03641 0.76077 1.00000
  N5 N 0.96359 0.96359 0.23923 1.00000
  N6 N 0.30689 0.30689 0.53906 1.00000
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