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NpH7S2

Alexandria ALEX

Alex-ID: agm006199876 · 空间群: Cm (#8)

基础信息

化学式
NpH7S2
Alex-ID
agm006199876
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
100.89
ų
晶胞参数 a
4.6004
Å
晶胞参数 b
4.5696
Å
晶胞参数 c
6.5778
Å
α 角
112.39
°
β 角
67.50
°
γ 角
126.16
°

组成

元素组成(原子分数)
组成信息
化学式
NpH7S2
Np
1.00 · 10.0%
H
7.00 · 70.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2845
eV/atom
形成能
-0.2729
eV/atom
校正后总能量
-46.6031
eV
原始总能量
-45.2761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
5.5529
总磁矩
3.6028
μB

其他信息

原型 ID

AB2C7_893_spg8

分解产物

H3S Np2HS3 H2

计算时间

2023-12-03 22:04:03

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: agm006199876).

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 agm006199876
data_agm006199876
_cell_length_a     4.60041
_cell_length_b     4.56962
_cell_length_c     6.57780
_cell_angle_alpha  112.39493
_cell_angle_beta   67.49906
_cell_angle_gamma  126.16117
_cell_volume       100.88570
_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 0.97333 0.35479 0.99289 1.00000
  H1 H 0.86627 0.46431 0.39359 1.00000
  H2 H 0.08102 0.24700 0.59580 1.00000
  H3 H 0.17660 0.15097 0.59482 1.00000
  H4 H 0.09782 0.22772 0.20665 1.00000
  H5 H 0.45442 0.87667 0.54858 1.00000
  H6 H 0.77109 0.55734 0.39018 1.00000
  H7 H 0.86372 0.46899 0.76152 1.00000
  S1 S 0.36897 0.96464 0.78698 1.00000
  S2 S 0.57916 0.74496 0.19716 1.00000
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