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Np5UBi3

Alexandria ALEX

Alex-ID: agm072829953 · 空间群: P1 (#1)

基础信息

化学式
Np5UBi3
Alex-ID
agm072829953
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
225.47
ų
晶胞参数 a
5.3213
Å
晶胞参数 b
6.4238
Å
晶胞参数 c
7.6210
Å
α 角
103.86
°
β 角
111.92
°
γ 角
99.19
°

组成

元素组成(原子分数)
组成信息
化学式
Np5UBi3
Np
5.00 · 55.6%
U
1.00 · 11.1%
Bi
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.3076
eV/atom
形成能
0.1755
eV/atom
校正后总能量
-86.0556
eV
原始总能量
-86.0556
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
20.0866
总磁矩
0.3159
μB

其他信息

原型 ID

AB3C5_337_spg8

分解产物

U2Bi Np2Bi

计算时间

2024-09-23 20:47:15.015651

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: agm072829953).

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 agm072829953
data_agm072829953
_cell_length_a     5.32126
_cell_length_b     6.42384
_cell_length_c     7.62095
_cell_angle_alpha  103.86496
_cell_angle_beta   111.91810
_cell_angle_gamma  99.19299
_cell_volume       225.47440
_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 0.44141 0.17174 0.56003 1.00000
  Np2 Np 0.86410 0.40723 0.58639 1.00000
  Np3 Np 0.17572 0.84242 0.13040 1.00000
  Np4 Np 0.34996 0.74357 0.43017 1.00000
  Np5 Np 0.63367 0.52744 0.30837 1.00000
  U1 U 0.91212 0.09162 0.35037 1.00000
  Bi1 Bi 0.93650 0.31200 0.03250 1.00000
  Bi2 Bi 0.04712 0.94205 0.72169 1.00000
  Bi3 Bi 0.51386 0.64704 0.87560 1.00000
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