Np8InS17

Alexandria ALEX

Alex-ID: agm008308741 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Np8InS17

Alex-ID

agm008308741

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

579.64

Å³

晶胞参数 a

7.8785

晶胞参数 b

7.8785

晶胞参数 c

10.5952

α 角

79.39

β 角

100.61

γ 角

115.44

组成

元素组成（原子分数）

组成信息

化学式

Np8InS17

8.00 · 30.8%

1.00 · 3.8%

17.00 · 65.4%

能量与稳定性

凸包上方能量

0.0453

eV/atom

形成能

-1.6356

eV/atom

校正后总能量

-218.9888

原始总能量

-207.7100

电子结构

间接带隙

0.0000

直接带隙

0.0017

费米能级态密度

67.9854

总磁矩

13.0112

μB

其他信息

原型 ID

AB8C17_0_spg12

分解产物

NpS2 Np3S5 In2S3

计算时间

2025-02-06 17:13:07

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: agm008308741).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008308741
data_agm008308741
_cell_length_a     7.87847
_cell_length_b     7.87847
_cell_length_c     10.59519
_cell_angle_alpha  79.39422
_cell_angle_beta   100.60578
_cell_angle_gamma  115.43974
_cell_volume       579.63605
_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 0.78969 0.21031 0.54133 1.00000
  Np2 Np 0.21031 0.78969 0.45867 1.00000
  Np3 Np 0.69290 0.81972 0.30153 1.00000
  Np4 Np 0.18028 0.30710 0.30153 1.00000
  Np5 Np 0.81972 0.69290 0.69847 1.00000
  Np6 Np 0.67462 0.32538 0.02104 1.00000
  Np7 Np 0.32538 0.67462 0.97896 1.00000
  Np8 Np 0.30710 0.18028 0.69847 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.48129 0.51871 0.82971 1.00000
  S2 S 0.69849 0.30151 0.75490 1.00000
  S3 S 0.57155 0.82442 0.53287 1.00000
  S4 S 0.05051 0.33465 0.03995 1.00000
  S5 S 0.21267 0.78733 0.71862 1.00000
  S6 S 0.42845 0.17558 0.46713 1.00000
  S7 S 0.51871 0.48129 0.17029 1.00000
  S8 S 0.66535 0.94949 0.03995 1.00000
  S9 S 0.94460 0.05540 0.75816 1.00000
  S10 S 0.05540 0.94460 0.24184 1.00000
  S11 S 0.30151 0.69849 0.24510 1.00000
  S12 S 0.33465 0.05051 0.96005 1.00000
  S13 S 0.82442 0.57155 0.46713 1.00000
  S14 S 0.94949 0.66535 0.96005 1.00000
  S15 S 0.17558 0.42845 0.53287 1.00000
  S16 S 0.00000 0.00000 0.50000 1.00000
  S17 S 0.78733 0.21267 0.28138 1.00000

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