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NpI4

Alexandria ALEX

Alex-ID: agm010183115 · 空间群: C2/c (#15)

基础信息

化学式
NpI4
Alex-ID
agm010183115
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
531.77
ų
晶胞参数 a
10.0120
Å
晶胞参数 b
10.0120
Å
晶胞参数 c
7.6904
Å
α 角
77.79
°
β 角
77.79
°
γ 角
128.04
°

组成

元素组成(原子分数)
组成信息
化学式
NpI4
Np
2.00 · 20.0%
I
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-0.7515
eV/atom
校正后总能量
-45.7971
eV
原始总能量
-45.7971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
16.1029
总磁矩
6.0000
μB

其他信息

原型 ID

AB4_1874_spg2

分解产物

NpI4

计算时间

2024-05-09 23:14:23.508985

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: agm010183115).

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 agm010183115
data_agm010183115
_cell_length_a     10.01197
_cell_length_b     10.01197
_cell_length_c     7.69041
_cell_angle_alpha  77.79283
_cell_angle_beta   77.79283
_cell_angle_gamma  128.03532
_cell_volume       531.76826
_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 0.06811 0.93189 0.75000 1.00000
  Np2 Np 0.93189 0.06811 0.25000 1.00000
  I1 I 0.06153 0.41761 0.24940 1.00000
  I2 I 0.41761 0.06153 0.74940 1.00000
  I3 I 0.16291 0.27600 0.79978 1.00000
  I4 I 0.83709 0.72400 0.20022 1.00000
  I5 I 0.27600 0.16291 0.29978 1.00000
  I6 I 0.93847 0.58239 0.75060 1.00000
  I7 I 0.72400 0.83709 0.70022 1.00000
  I8 I 0.58239 0.93847 0.25060 1.00000
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