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Np(U2Sb)2

Alexandria ALEX

Alex-ID: agm006044516 · 空间群: P2_1/m (#11)

基础信息

化学式
Np(U2Sb)2
Alex-ID
agm006044516
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
321.37
ų
晶胞参数 a
6.3591
Å
晶胞参数 b
5.5310
Å
晶胞参数 c
10.2586
Å
α 角
117.04
°
β 角
90.00
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Np(U2Sb)2
Np
2.00 · 14.3%
U
8.00 · 57.1%
Sb
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1406
eV/atom
形成能
-0.1006
eV/atom
校正后总能量
-134.0851
eV
原始总能量
-134.0852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
29.6995
总磁矩
1.2746
μB

其他信息

原型 ID

AB2C4_1058_spg11

分解产物

U2Sb Np

计算时间

2023-10-15 22:43:15

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: agm006044516).

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 agm006044516
data_agm006044516
_cell_length_a     6.35910
_cell_length_b     5.53101
_cell_length_c     10.25863
_cell_angle_alpha  117.04184
_cell_angle_beta   89.99817
_cell_angle_gamma  90.02215
_cell_volume       321.37215
_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 0.25027 0.75170 0.82272 1.00000
  Np2 Np 0.74973 0.24830 0.17728 1.00000
  U1 U 0.54015 0.42629 0.71600 1.00000
  U2 U 0.25017 0.96030 0.09018 1.00000
  U3 U 0.74983 0.03970 0.90982 1.00000
  U4 U 0.95996 0.42654 0.71606 1.00000
  U5 U 0.74984 0.12980 0.37682 1.00000
  U6 U 0.04004 0.57346 0.28394 1.00000
  U7 U 0.45985 0.57371 0.28400 1.00000
  U8 U 0.25016 0.87020 0.62318 1.00000
  Sb1 Sb 0.24985 0.34364 0.95295 1.00000
  Sb2 Sb 0.75015 0.65636 0.04705 1.00000
  Sb3 Sb 0.75014 0.80930 0.57188 1.00000
  Sb4 Sb 0.24986 0.19070 0.42812 1.00000
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