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KNa2NpI8

Alexandria ALEX

Alex-ID: agm004914902 · 空间群: P2/m (#10)

基础信息

化学式
KNa2NpI8
Alex-ID
agm004914902
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
548.80
ų
晶胞参数 a
7.8684
Å
晶胞参数 b
6.7843
Å
晶胞参数 c
10.2844
Å
α 角
89.79
°
β 角
89.99
°
γ 角
91.54
°

组成

元素组成(原子分数)
组成信息
化学式
KNa2NpI8
K
1.00 · 8.3%
Na
2.00 · 16.7%
Np
1.00 · 8.3%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-0.9384
eV/atom
校正后总能量
-40.3431
eV
原始总能量
-40.3431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
6.2338
总磁矩
3.0251
μB

其他信息

原型 ID

ABC2D8_380_spg10

分解产物

Na2NpI6 K2NpI6 NaI I

计算时间

2023-01-01 22:22:59.210158

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: agm004914902).

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 agm004914902
data_agm004914902
_cell_length_a     7.86838
_cell_length_b     6.78433
_cell_length_c     10.28436
_cell_angle_alpha  89.79229
_cell_angle_beta   89.99285
_cell_angle_gamma  91.53782
_cell_volume       548.79513
_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 0.50000 1.00000
  Na1 Na 0.50003 0.49848 0.77227 1.00000
  Na2 Na 0.49997 0.50152 0.22773 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  I1 I 0.14533 0.75180 0.21325 1.00000
  I2 I 0.67180 0.75821 0.99891 1.00000
  I3 I 0.85228 0.24597 0.21213 1.00000
  I4 I 0.85467 0.24820 0.78675 1.00000
  I5 I 0.32820 0.24179 0.00109 1.00000
  I6 I 0.14772 0.75403 0.78787 1.00000
  I7 I 0.52475 0.75357 0.49995 1.00000
  I8 I 0.47525 0.24643 0.50005 1.00000
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