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NpU2Sb5

Alexandria ALEX

Alex-ID: agm006006281 · 空间群: Pbam (#55)

基础信息

化学式
NpU2Sb5
Alex-ID
agm006006281
元素数
3
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
436.35
ų
晶胞参数 a
4.7851
Å
晶胞参数 b
8.1604
Å
晶胞参数 c
11.1748
Å
α 角
90.00
°
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
NpU2Sb5
Np
2.00 · 12.5%
U
4.00 · 25.0%
Sb
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1589
eV/atom
形成能
-0.1208
eV/atom
校正后总能量
-114.1917
eV
原始总能量
-114.1917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
50.1966
总磁矩
17.2141
μB

其他信息

原型 ID

AB2C5_380_spg55

分解产物

USb2 U4Sb5 NpSb2

计算时间

2023-09-04 06:31:07

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: agm006006281).

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 agm006006281
data_agm006006281
_cell_length_a     4.78507
_cell_length_b     8.16038
_cell_length_c     11.17478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.35228
_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 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.57999 0.17671 1.00000
  U2 U 0.50000 0.42001 0.82329 1.00000
  U3 U 0.50000 0.92001 0.67671 1.00000
  U4 U 0.50000 0.07999 0.32329 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.82176 0.23891 1.00000
  Sb4 Sb 0.00000 0.17824 0.76109 1.00000
  Sb5 Sb 0.00000 0.67824 0.73891 1.00000
  Sb6 Sb 0.00000 0.32176 0.26109 1.00000
  Sb7 Sb 0.50000 0.72022 0.43989 1.00000
  Sb8 Sb 0.50000 0.27978 0.56011 1.00000
  Sb9 Sb 0.50000 0.77978 0.93989 1.00000
  Sb10 Sb 0.50000 0.22022 0.06011 1.00000
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