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Pu4NpS10

Alexandria ALEX

Alex-ID: agm005999640 · 空间群: I4/m (#87)

基础信息

化学式
Pu4NpS10
Alex-ID
agm005999640
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
334.56
ų
晶胞参数 a
6.4512
Å
晶胞参数 b
7.8908
Å
晶胞参数 c
7.8908
Å
α 角
80.38
°
β 角
65.87
°
γ 角
65.87
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4NpS10
Pu
4.00 · 26.7%
Np
1.00 · 6.7%
S
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0701
eV/atom
形成能
-1.8186
eV/atom
校正后总能量
-138.8213
eV
原始总能量
-132.1867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
34.0775
总磁矩
-13.9814
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PuS2 NpS3 Pu2NpS5

计算时间

2023-08-08 17:32:08.002015

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: agm005999640).

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 agm005999640
data_agm005999640
_cell_length_a     6.45124
_cell_length_b     7.89076
_cell_length_c     7.89076
_cell_angle_alpha  80.38046
_cell_angle_beta   65.87148
_cell_angle_gamma  65.87148
_cell_volume       334.55761
_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
  Pu1 Pu 0.40078 0.79811 0.40032 1.00000
  Pu2 Pu 0.80110 0.59968 0.79811 1.00000
  Pu3 Pu 0.19890 0.40032 0.20189 1.00000
  Pu4 Pu 0.59922 0.20189 0.59968 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.65184 0.29828 0.90195 1.00000
  S3 S 0.04988 0.09805 0.29828 1.00000
  S4 S 0.44621 0.90195 0.70172 1.00000
  S5 S 0.85207 0.70172 0.09805 1.00000
  S6 S 0.34816 0.70172 0.09805 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.14793 0.29828 0.90195 1.00000
  S9 S 0.55379 0.09805 0.29828 1.00000
  S10 S 0.95012 0.90195 0.70172 1.00000
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