导航

HEAS Data Platform · 材料科学计算数据库

Na2NpS3

Alexandria ALEX

Alex-ID: agm020271665 · 空间群: C2/c (#15)

基础信息

化学式
Na2NpS3
Alex-ID
agm020271665
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
272.08
ų
晶胞参数 a
6.9365
Å
晶胞参数 b
6.9365
Å
晶胞参数 c
6.8883
Å
α 角
79.33
°
β 角
100.67
°
γ 角
61.68
°

组成

元素组成(原子分数)
组成信息
化学式
Na2NpS3
Na
4.00 · 33.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-1.6335
eV/atom
校正后总能量
-75.5245
eV
原始总能量
-71.5437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
19.3393
总磁矩
6.0000
μB

其他信息

原型 ID

AB2C3_1890_spg9

分解产物

Na2NpS3

计算时间

2025-04-14 03:52:39

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: agm020271665).

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 agm020271665
data_agm020271665
_cell_length_a     6.93647
_cell_length_b     6.93647
_cell_length_c     6.88833
_cell_angle_alpha  79.33428
_cell_angle_beta   100.66572
_cell_angle_gamma  61.67838
_cell_volume       272.07850
_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
  Na1 Na 0.91755 0.91755 0.25000 1.00000
  Na2 Na 0.24451 0.24451 0.25000 1.00000
  Na3 Na 0.08245 0.08245 0.75000 1.00000
  Na4 Na 0.75549 0.75549 0.75000 1.00000
  Np1 Np 0.58970 0.58970 0.25000 1.00000
  Np2 Np 0.41030 0.41030 0.75000 1.00000
  S1 S 0.64462 0.21016 0.50652 1.00000
  S2 S 0.78984 0.35538 0.00652 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.35538 0.78984 0.49348 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
  S6 S 0.21016 0.64462 0.99348 1.00000
获取直接链接