Np4PS3

Alexandria ALEX

Alex-ID: agm017011685 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Np4PS3

Alex-ID

agm017011685

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

169.46

Å³

晶胞参数 a

3.8996

晶胞参数 b

5.5290

晶胞参数 c

7.8594

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np4PS3

4.00 · 50.0%

1.00 · 12.5%

3.00 · 37.5%

能量与稳定性

凸包上方能量

0.0198

eV/atom

形成能

-1.4894

eV/atom

校正后总能量

-81.4705

原始总能量

-79.4801

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

29.5979

总磁矩

7.4378

μB

其他信息

原型 ID

AB3C4_290_spg65

分解产物

Np4PS3

计算时间

2025-01-21 19:02:11

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: agm017011685).

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 agm017011685
data_agm017011685
_cell_length_a     3.89956
_cell_length_b     5.52903
_cell_length_c     7.85945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.45553
_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 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.24841 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Np4 Np 0.50000 0.00000 0.75159 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.74797 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.50000 0.25203 1.00000

获取直接链接