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Np2S3

Alexandria ALEX

Alex-ID: agm005287918 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Np2S3
Alex-ID
agm005287918
元素数
2
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
421.50
ų
晶胞参数 a
3.8746
Å
晶胞参数 b
10.3409
Å
晶胞参数 c
10.5200
Å
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
Np2S3
Np
8.00 · 40.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8708
eV/atom
校正后总能量
-190.4719
eV
原始总能量
-182.5104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
55.0977
总磁矩
31.6672
μB

其他信息

原型 ID

A2B3_30_spg62

分解产物

Np2S3

计算时间

2023-05-08 14:38:33.861249

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: agm005287918).

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 agm005287918
data_agm005287918
_cell_length_a     3.87456
_cell_length_b     10.34093
_cell_length_c     10.52002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.50103
_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 0.25000 0.31711 0.99264 1.00000
  Np2 Np 0.75000 0.68289 0.00736 1.00000
  Np3 Np 0.75000 0.81711 0.50736 1.00000
  Np4 Np 0.25000 0.18289 0.49264 1.00000
  Np5 Np 0.25000 0.50795 0.31382 1.00000
  Np6 Np 0.75000 0.49205 0.68618 1.00000
  Np7 Np 0.75000 0.00795 0.18618 1.00000
  Np8 Np 0.25000 0.99205 0.81382 1.00000
  S1 S 0.25000 0.86871 0.05070 1.00000
  S2 S 0.75000 0.13129 0.94930 1.00000
  S3 S 0.75000 0.36871 0.44930 1.00000
  S4 S 0.25000 0.63129 0.55070 1.00000
  S5 S 0.25000 0.55561 0.87449 1.00000
  S6 S 0.75000 0.44439 0.12551 1.00000
  S7 S 0.75000 0.05561 0.62551 1.00000
  S8 S 0.25000 0.94439 0.37449 1.00000
  S9 S 0.25000 0.20258 0.22865 1.00000
  S10 S 0.75000 0.79742 0.77135 1.00000
  S11 S 0.75000 0.70258 0.27135 1.00000
  S12 S 0.25000 0.29742 0.72865 1.00000
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