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Np4U3Ti4

Alexandria ALEX

Alex-ID: agm009296325 · 空间群: Amm2 (#38)

基础信息

化学式
Np4U3Ti4
Alex-ID
agm009296325
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
194.64
ų
晶胞参数 a
2.7465
Å
晶胞参数 b
4.7186
Å
晶胞参数 c
15.2024
Å
α 角
98.92
°
β 角
90.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np4U3Ti4
Np
4.00 · 36.4%
U
3.00 · 27.3%
Ti
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1194
eV/atom
形成能
0.0863
eV/atom
校正后总能量
-116.2576
eV
原始总能量
-116.2576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
18.7714
总磁矩
1.3336
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

U2Ti Np Ti

计算时间

2024-03-21 22:52:04.385248

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: agm009296325).

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 agm009296325
data_agm009296325
_cell_length_a     2.74650
_cell_length_b     4.71861
_cell_length_c     15.20244
_cell_angle_alpha  98.92074
_cell_angle_beta   90.02980
_cell_angle_gamma  89.99955
_cell_volume       194.63524
_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 0.77452 0.45156 0.90309 1.00000
  Np2 Np 0.27269 0.55137 0.10257 1.00000
  Np3 Np 0.27148 0.18031 0.36073 1.00000
  Np4 Np 0.77339 0.81980 0.63953 1.00000
  U1 U 0.77375 0.36134 0.72257 1.00000
  U2 U 0.27144 0.63947 0.27890 1.00000
  U3 U 0.77498 0.99552 0.99110 1.00000
  Ti1 Ti 0.27383 0.90751 0.81496 1.00000
  Ti2 Ti 0.77194 0.73337 0.46693 1.00000
  Ti3 Ti 0.27256 0.26794 0.53593 1.00000
  Ti4 Ti 0.76956 0.09194 0.18370 1.00000
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