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Np4U4Ta3

Alexandria ALEX

Alex-ID: agm009766053 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Np4U4Ta3
Alex-ID
agm009766053
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
206.61
ų
晶胞参数 a
15.5750
Å
晶胞参数 b
15.5750
Å
晶胞参数 c
15.5750
Å
α 角
169.67
°
β 角
162.24
°
γ 角
20.59
°

组成

元素组成（原子分数）
组成信息
化学式
Np4U4Ta3
Np
4.00 · 36.4%
U
4.00 · 36.4%
Ta
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1393
eV/atom
形成能
0.1393
eV/atom
校正后总能量
-130.9411
eV
原始总能量
-130.9411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.4913
总磁矩
0.0083
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Np U Ta

计算时间

2024-04-21 08:03:44.583725

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: agm009766053).

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 agm009766053
data_agm009766053
_cell_length_a     15.57500
_cell_length_b     15.57500
_cell_length_c     15.57500
_cell_angle_alpha  169.67176
_cell_angle_beta   162.23942
_cell_angle_gamma  20.58750
_cell_volume       206.60786
_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 0.04267 0.04267 0.00000 1.00000
  Np2 Np 0.95733 0.95733 0.00000 1.00000
  Np3 Np 0.31677 0.81677 0.50000 1.00000
  Np4 Np 0.68323 0.18323 0.50000 1.00000
  U1 U 0.58981 0.08981 0.50000 1.00000
  U2 U 0.77704 0.77704 0.00000 1.00000
  U3 U 0.22296 0.22296 0.00000 1.00000
  U4 U 0.41019 0.91019 0.50000 1.00000
  Ta1 Ta 0.13330 0.63330 0.50000 1.00000
  Ta2 Ta 0.86670 0.36670 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
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