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Np(SI2)2

Alexandria ALEX

Alex-ID: agm005996410 · 空间群: P-1 (#2)

基础信息

化学式
Np(SI2)2
Alex-ID
agm005996410
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
318.36
ų
晶胞参数 a
4.2265
Å
晶胞参数 b
8.2614
Å
晶胞参数 c
9.6382
Å
α 角
91.98
°
β 角
99.69
°
γ 角
105.61
°

组成

元素组成(原子分数)
组成信息
化学式
Np(SI2)2
Np
1.00 · 14.3%
S
2.00 · 28.6%
I
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1883
eV/atom
形成能
-0.5742
eV/atom
校正后总能量
-31.4155
eV
原始总能量
-30.0886
eV

电子结构

间接带隙
0.0035
eV
直接带隙
0.0439
eV
费米能级态密度
10.6585
总磁矩
2.9919
μB

其他信息

原型 ID

AB2C4_3014_spg2

分解产物

Np(SI)2 I

计算时间

2023-10-16 12:11:58

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: agm005996410).

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 agm005996410
data_agm005996410
_cell_length_a     4.22645
_cell_length_b     8.26138
_cell_length_c     9.63825
_cell_angle_alpha  91.97827
_cell_angle_beta   99.68975
_cell_angle_gamma  105.61344
_cell_volume       318.35860
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.27017 0.43435 0.48509 1.00000
  S2 S 0.72983 0.56565 0.51491 1.00000
  I1 I 0.05839 0.89852 0.28728 1.00000
  I2 I 0.94161 0.10148 0.71272 1.00000
  I3 I 0.32640 0.73074 0.91528 1.00000
  I4 I 0.67360 0.26926 0.08472 1.00000
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