Np3Bi4Au3

Alexandria ALEX

Alex-ID: agm005682001 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

Np3Bi4Au3

Alex-ID

agm005682001

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

535.37

Å³

晶胞参数 a

8.8598

晶胞参数 b

8.8598

晶胞参数 c

8.8598

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Np3Bi4Au3

6.00 · 30.0%

8.00 · 40.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0647

eV/atom

形成能

-0.0810

eV/atom

校正后总能量

-129.9758

原始总能量

-129.9758

电子结构

间接带隙

0.0000

直接带隙

0.0122

费米能级态密度

68.8039

总磁矩

23.9599

μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Np2Bi Bi NpAu2

计算时间

2023-06-30 12:16:08.120666

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: agm005682001).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005682001
data_agm005682001
_cell_length_a     8.85984
_cell_length_b     8.85984
_cell_length_c     8.85984
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       535.37292
_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 0.62500 0.75000 0.87500 1.00000
  Np2 Np 0.87500 0.25000 0.62500 1.00000
  Np3 Np 0.12500 0.37500 0.25000 1.00000
  Np4 Np 0.37500 0.12500 0.75000 1.00000
  Np5 Np 0.25000 0.87500 0.12500 1.00000
  Np6 Np 0.75000 0.62500 0.37500 1.00000
  Bi1 Bi 0.00000 0.00000 0.31373 1.00000
  Bi2 Bi 0.50000 0.31373 0.50000 1.00000
  Bi3 Bi 0.68627 0.18627 0.18627 1.00000
  Bi4 Bi 0.00000 0.00000 0.81373 1.00000
  Bi5 Bi 0.81373 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.81373 0.50000 1.00000
  Bi7 Bi 0.31373 0.50000 0.00000 1.00000
  Bi8 Bi 0.18627 0.68627 0.68627 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000

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