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Np2IF6

Alexandria ALEX

Alex-ID: agm005594017 · 空间群: Immm (#71)

基础信息

化学式
Np2IF6
Alex-ID
agm005594017
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
159.63
ų
晶胞参数 a
3.9940
Å
晶胞参数 b
6.7080
Å
晶胞参数 c
6.7080
Å
α 角
72.80
°
β 角
72.77
°
γ 角
72.77
°

组成

元素组成(原子分数)
组成信息
化学式
Np2IF6
Np
2.00 · 22.2%
I
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-3.3274
eV/atom
校正后总能量
-65.9014
eV
原始总能量
-65.9014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
16.0511
总磁矩
7.0000
μB

其他信息

原型 ID

AB2C6_1365_spg71

分解产物

Np4F15 NpI2F NpF3

计算时间

2023-07-07 03:46:52.367586

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: agm005594017).

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 agm005594017
data_agm005594017
_cell_length_a     3.99396
_cell_length_b     6.70804
_cell_length_c     6.70804
_cell_angle_alpha  72.80181
_cell_angle_beta   72.76702
_cell_angle_gamma  72.76702
_cell_volume       159.63080
_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
  Np1 Np 0.30501 0.69475 0.69475 1.00000
  Np2 Np 0.69499 0.30525 0.30525 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  F1 F 0.21210 0.13203 0.44411 1.00000
  F2 F 0.78790 0.86797 0.55589 1.00000
  F3 F 0.78790 0.55589 0.86797 1.00000
  F4 F 0.50000 0.65137 0.34863 1.00000
  F5 F 0.50000 0.34863 0.65137 1.00000
  F6 F 0.21210 0.44411 0.13203 1.00000
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