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HfNp5S6

Alexandria ALEX

Alex-ID: agm006124673 · 空间群: C2/m (#12)

基础信息

化学式
HfNp5S6
Alex-ID
agm006124673
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
241.86
ų
晶胞参数 a
6.6653
Å
晶胞参数 b
6.6653
Å
晶胞参数 c
6.6664
Å
α 角
99.61
°
β 角
99.61
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
HfNp5S6
Np
5.00 · 41.7%
S
6.00 · 50.0%
Hf
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-1.6914
eV/atom
校正后总能量
-119.7191
eV
原始总能量
-115.7383
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
34.3508
总磁矩
20.3077
μB

其他信息

原型 ID

AB5C6_185_spg12

分解产物

NpS HfS

计算时间

2023-09-09 15:23:33.560606

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: agm006124673).

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 agm006124673
data_agm006124673
_cell_length_a     6.66531
_cell_length_b     6.66531
_cell_length_c     6.66638
_cell_angle_alpha  99.61325
_cell_angle_beta   99.61325
_cell_angle_gamma  119.96317
_cell_volume       241.86236
_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 0.83145 0.16855 0.50000 1.00000
  Np2 Np 0.66616 0.33384 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Np4 Np 0.33384 0.66616 0.00000 1.00000
  Np5 Np 0.16855 0.83145 0.50000 1.00000
  S1 S 0.40603 0.08084 0.24340 1.00000
  S2 S 0.91916 0.59397 0.75660 1.00000
  S3 S 0.24254 0.24254 0.75330 1.00000
  S4 S 0.75746 0.75746 0.24670 1.00000
  S5 S 0.08084 0.40603 0.24340 1.00000
  S6 S 0.59397 0.91916 0.75660 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
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