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Np3HS6

Alexandria ALEX

Alex-ID: agm003575482 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Np3HS6
Alex-ID
agm003575482
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
435.02
ų
晶胞参数 a
6.5104
Å
晶胞参数 b
8.2565
Å
晶胞参数 c
8.2565
Å
α 角
101.42
°
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
Np3HS6
Np
6.00 · 30.0%
H
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0559
eV/atom
形成能
-1.5375
eV/atom
校正后总能量
-164.4040
eV
原始总能量
-156.4425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
47.3637
总磁矩
20.0000
μB

其他信息

原型 ID

AB3C6_593_spg36

分解产物

NpS2 Np3S5 H2S

计算时间

2023-03-28 19:34:40.849134

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: agm003575482).

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 agm003575482
data_agm003575482
_cell_length_a     6.51045
_cell_length_b     8.25648
_cell_length_c     8.25648
_cell_angle_alpha  101.42362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.02120
_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 0.49700 0.92014 0.71781 1.00000
  Np2 Np 0.99700 0.71781 0.92014 1.00000
  Np3 Np 0.38501 0.39912 0.60088 1.00000
  Np4 Np 0.88501 0.60088 0.39912 1.00000
  Np5 Np 0.99700 0.07986 0.28219 1.00000
  Np6 Np 0.49700 0.28219 0.07986 1.00000
  H1 H 0.86986 0.24111 0.75889 1.00000
  H2 H 0.36986 0.75889 0.24111 1.00000
  S1 S 0.18968 0.69836 0.62582 1.00000
  S2 S 0.68968 0.62582 0.69836 1.00000
  S3 S 0.22533 0.44291 0.90393 1.00000
  S4 S 0.72533 0.90393 0.44291 1.00000
  S5 S 0.24563 0.01572 0.98428 1.00000
  S6 S 0.66082 0.23500 0.76500 1.00000
  S7 S 0.16082 0.76500 0.23500 1.00000
  S8 S 0.74563 0.98428 0.01572 1.00000
  S9 S 0.22533 0.09607 0.55709 1.00000
  S10 S 0.72533 0.55709 0.09607 1.00000
  S11 S 0.18968 0.37418 0.30164 1.00000
  S12 S 0.68968 0.30164 0.37418 1.00000
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