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Np8AgBi6

Alexandria ALEX

Alex-ID: agm072854585 · 空间群: R-3 (#148)

基础信息

化学式
Np8AgBi6
Alex-ID
agm072854585
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
479.93
ų
晶胞参数 a
8.3316
Å
晶胞参数 b
8.3316
Å
晶胞参数 c
8.3316
Å
α 角
68.20
°
β 角
68.20
°
γ 角
68.20
°

组成

元素组成(原子分数)
组成信息
化学式
Np8AgBi6
Np
8.00 · 53.3%
Ag
1.00 · 6.7%
Bi
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.4071
eV/atom
形成能
0.2859
eV/atom
校正后总能量
-125.3750
eV
原始总能量
-125.3750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
60.3256
总磁矩
37.0149
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Bi Ag Np2Bi

计算时间

2024-10-05 03:03:53.533593

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: agm072854585).

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 agm072854585
data_agm072854585
_cell_length_a     8.33161
_cell_length_b     8.33161
_cell_length_c     8.33161
_cell_angle_alpha  68.19722
_cell_angle_beta   68.19722
_cell_angle_gamma  68.19722
_cell_volume       479.93077
_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 0.33701 0.33701 0.33701 1.00000
  Np2 Np 0.66299 0.66299 0.66299 1.00000
  Np3 Np 0.77318 0.07967 0.36191 1.00000
  Np4 Np 0.36191 0.77318 0.07967 1.00000
  Np5 Np 0.07967 0.36191 0.77318 1.00000
  Np6 Np 0.22682 0.92033 0.63809 1.00000
  Np7 Np 0.63809 0.22682 0.92033 1.00000
  Np8 Np 0.92033 0.63809 0.22682 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.08120 0.72634 0.47187 1.00000
  Bi2 Bi 0.47187 0.08120 0.72634 1.00000
  Bi3 Bi 0.72634 0.47187 0.08120 1.00000
  Bi4 Bi 0.91880 0.27366 0.52813 1.00000
  Bi5 Bi 0.52813 0.91880 0.27366 1.00000
  Bi6 Bi 0.27366 0.52813 0.91880 1.00000
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