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Np2HI5

Alexandria ALEX

Alex-ID: agm005996899 · 空间群: Cmcm (#63)

基础信息

化学式
Np2HI5
Alex-ID
agm005996899
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
604.73
ų
晶胞参数 a
3.7806
Å
晶胞参数 b
8.1526
Å
晶胞参数 c
20.1700
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.41
°

组成

元素组成(原子分数)
组成信息
化学式
Np2HI5
Np
4.00 · 25.0%
H
2.00 · 12.5%
I
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2182
eV/atom
形成能
-0.5921
eV/atom
校正后总能量
-83.2177
eV
原始总能量
-83.2177
eV

电子结构

间接带隙
0.0525
eV
直接带隙
0.0895
eV
费米能级态密度
24.6159
总磁矩
16.0000
μB

其他信息

原型 ID

AB2C5_874_spg63

分解产物

NpHI2 NpI3

计算时间

2023-07-10 15:33:14.097687

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: agm005996899).

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 agm005996899
data_agm005996899
_cell_length_a     3.78061
_cell_length_b     8.15257
_cell_length_c     20.16998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.40697
_cell_volume       604.73152
_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 0.79079 0.58157 0.32777 1.00000
  Np2 Np 0.79079 0.58157 0.17223 1.00000
  Np3 Np 0.20921 0.41843 0.67223 1.00000
  Np4 Np 0.20921 0.41843 0.82777 1.00000
  H1 H 0.73776 0.47553 0.75000 1.00000
  H2 H 0.26224 0.52447 0.25000 1.00000
  I1 I 0.86005 0.72011 0.86060 1.00000
  I2 I 0.86005 0.72011 0.63940 1.00000
  I3 I 0.36290 0.72581 0.43601 1.00000
  I4 I 0.36290 0.72581 0.06399 1.00000
  I5 I 0.43320 0.86641 0.25000 1.00000
  I6 I 0.56680 0.13359 0.75000 1.00000
  I7 I 0.63710 0.27419 0.56399 1.00000
  I8 I 0.63710 0.27419 0.93601 1.00000
  I9 I 0.13995 0.27989 0.13940 1.00000
  I10 I 0.13995 0.27989 0.36060 1.00000
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