导航

HEAS Data Platform · 材料科学计算数据库

Pu3(NpS4)2

Alexandria ALEX

Alex-ID: agm005641386 · 空间群: Cmmm (#65)

基础信息

化学式
Pu3(NpS4)2
Alex-ID
agm005641386
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
294.42
ų
晶胞参数 a
4.7025
Å
晶胞参数 b
9.4280
Å
晶胞参数 c
8.1439
Å
α 角
125.37
°
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
Pu3(NpS4)2
Pu
3.00 · 23.1%
Np
2.00 · 15.4%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2167
eV/atom
形成能
-1.7917
eV/atom
校正后总能量
-125.1894
eV
原始总能量
-119.8817
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
49.6998
总磁矩
2.3397
μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

PuNpS3 Pu2NpS5

计算时间

2023-06-18 19:49:47.190475

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: agm005641386).

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 agm005641386
data_agm005641386
_cell_length_a     4.70250
_cell_length_b     9.42796
_cell_length_c     8.14387
_cell_angle_alpha  125.36971
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99997
_cell_volume       294.41923
_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 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 1.00000 0.27641 0.99999 1.00000
  Pu3 Pu 0.00000 0.72359 0.00001 1.00000
  Np1 Np 0.50000 0.26361 0.52720 1.00000
  Np2 Np 0.50000 0.73639 0.47280 1.00000
  S1 S 0.00000 0.62980 0.25962 1.00000
  S2 S 1.00000 0.37020 0.74038 1.00000
  S3 S 0.00000 0.11940 0.23881 1.00000
  S4 S 1.00000 0.88060 0.76119 1.00000
  S5 S 0.50000 0.63381 0.75195 1.00000
  S6 S 0.50000 0.11813 0.75194 1.00000
  S7 S 0.50000 0.88187 0.24806 1.00000
  S8 S 0.50000 0.36619 0.24805 1.00000
获取直接链接