Y4Np2S9

Alexandria ALEX

Alex-ID: agm005641530 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Y4Np2S9

Alex-ID

agm005641530

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

780.29

Å³

晶胞参数 a

6.9522

晶胞参数 b

6.9520

晶胞参数 c

18.6425

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Y4Np2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0968

eV/atom

形成能

-2.1869

eV/atom

校正后总能量

-243.3697

原始总能量

-231.4274

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

27.3609

总磁矩

16.0001

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Y2S3 Np2S3

计算时间

2023-06-17 02:45:46.208018

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: agm005641530).

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 agm005641530
data_agm005641530
_cell_length_a     6.95223
_cell_length_b     6.95196
_cell_length_c     18.64255
_cell_angle_alpha  89.99759
_cell_angle_beta   90.00201
_cell_angle_gamma  59.99717
_cell_volume       780.28782
_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
  Y1 Y 0.33340 0.33335 0.98386 1.00000
  Y2 Y 0.33327 0.33336 0.48388 1.00000
  Y3 Y 0.66660 0.66665 0.01614 1.00000
  Y4 Y 0.33305 0.33334 0.18369 1.00000
  Y5 Y 0.66673 0.66664 0.51612 1.00000
  Y6 Y 0.66643 0.66662 0.31634 1.00000
  Y7 Y 0.33357 0.33338 0.68366 1.00000
  Y8 Y 0.66695 0.66666 0.81631 1.00000
  Np1 Np 0.99977 0.99997 0.35041 1.00000
  Np2 Np 0.99979 1.00000 0.14963 1.00000
  Np3 Np 0.00023 0.00003 0.64959 1.00000
  Np4 Np 0.00021 0.00000 0.85037 1.00000
  S1 S 0.00030 0.30021 0.75001 1.00000
  S2 S 0.30046 0.69980 0.75000 1.00000
  S3 S 0.70007 0.00002 0.74999 1.00000
  S4 S 0.99970 0.69979 0.24999 1.00000
  S5 S 0.69954 0.30020 0.25000 1.00000
  S6 S 0.29993 0.99998 0.25001 1.00000
  S7 S 0.66032 0.96867 0.41627 1.00000
  S8 S 0.96858 0.37074 0.41630 1.00000
  S9 S 0.37062 0.66068 0.41634 1.00000
  S10 S 0.62899 0.03133 0.08374 1.00000
  S11 S 0.33932 0.62921 0.08370 1.00000
  S12 S 0.03137 0.33925 0.08364 1.00000
  S13 S 0.33968 0.03133 0.58373 1.00000
  S14 S 0.03142 0.62926 0.58370 1.00000
  S15 S 0.62938 0.33932 0.58366 1.00000
  S16 S 0.37101 0.96867 0.91626 1.00000
  S17 S 0.66068 0.37079 0.91630 1.00000
  S18 S 0.96863 0.66075 0.91636 1.00000

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