导航

HEAS Data Platform · 材料科学计算数据库

Np5BSb3

Alexandria ALEX

Alex-ID: agm072848271 · 空间群: P1 (#1)

基础信息

化学式
Np5BSb3
Alex-ID
agm072848271
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
195.83
ų
晶胞参数 a
5.9775
Å
晶胞参数 b
5.4053
Å
晶胞参数 c
6.2284
Å
α 角
84.04
°
β 角
86.10
°
γ 角
78.40
°

组成

元素组成(原子分数)
组成信息
化学式
Np5BSb3
Np
5.00 · 55.6%
B
1.00 · 11.1%
Sb
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2943
eV/atom
形成能
-0.0026
eV/atom
校正后总能量
-83.7719
eV
原始总能量
-83.7719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
18.3048
总磁矩
7.9927
μB

其他信息

原型 ID

AB3C5_1188_spg6

分解产物

NpB2 Np4Sb5 Np2Sb

计算时间

2024-09-26 06:51:39.751437

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: agm072848271).

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 agm072848271
data_agm072848271
_cell_length_a     5.97747
_cell_length_b     5.40529
_cell_length_c     6.22837
_cell_angle_alpha  84.03587
_cell_angle_beta   86.09851
_cell_angle_gamma  78.39797
_cell_volume       195.83002
_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 0.78843 0.86696 0.36562 1.00000
  Np2 Np 0.07686 0.69158 0.10412 1.00000
  Np3 Np 0.76300 0.41936 0.53134 1.00000
  Np4 Np 0.46004 0.04085 0.81986 1.00000
  Np5 Np 0.04952 0.08458 0.87493 1.00000
  B1 B 0.84542 0.75235 0.76441 1.00000
  Sb1 Sb 0.23005 0.59552 0.61847 1.00000
  Sb2 Sb 0.24555 0.12114 0.32775 1.00000
  Sb3 Sb 0.62722 0.47998 0.04808 1.00000
获取直接链接