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K2Np(I2F)2

Alexandria ALEX

Alex-ID: agm004565804 · 空间群: C2/m (#12)

基础信息

化学式
K2Np(I2F)2
Alex-ID
agm004565804
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
346.10
ų
晶胞参数 a
6.2366
Å
晶胞参数 b
7.7662
Å
晶胞参数 c
7.7662
Å
α 角
67.02
°
β 角
91.61
°
γ 角
91.61
°

组成

元素组成(原子分数)
组成信息
化学式
K2Np(I2F)2
K
2.00 · 22.2%
Np
1.00 · 11.1%
I
4.00 · 44.4%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-1.9065
eV/atom
校正后总能量
-41.3448
eV
原始总能量
-41.3448
eV

电子结构

间接带隙
0.0296
eV
直接带隙
0.0418
eV
费米能级态密度
6.7742
总磁矩
3.0000
μB

其他信息

原型 ID

AB2C2D4_241_spg12

分解产物

KI3 K2NpI6 Np4F15 KI

计算时间

2022-06-19 13:56:22.952117

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: agm004565804).

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 agm004565804
data_agm004565804
_cell_length_a     6.23658
_cell_length_b     7.76615
_cell_length_c     7.76615
_cell_angle_alpha  67.02060
_cell_angle_beta   91.61358
_cell_angle_gamma  91.61358
_cell_volume       346.10116
_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 0.25488 0.65003 0.65003 1.00000
  K2 K 0.74512 0.34997 0.34997 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  I1 I 0.25722 0.62130 0.13901 1.00000
  I2 I 0.74278 0.86099 0.37870 1.00000
  I3 I 0.74278 0.37870 0.86099 1.00000
  I4 I 0.25722 0.13901 0.62130 1.00000
  F1 F 0.28053 0.11271 0.11271 1.00000
  F2 F 0.71947 0.88729 0.88729 1.00000
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