导航

HEAS Data Platform · 材料科学计算数据库

SbPb3N

Alexandria ALEX

Alex-ID: agm005507450 · 空间群: Imma (#74)

基础信息

化学式
SbPb3N
Alex-ID
agm005507450
元素数
3
位点数
10
空间群
Imma (#74)
晶系
orthorhombic
体积
265.30
ų
晶胞参数 a
7.1289
Å
晶胞参数 b
7.1289
Å
晶胞参数 c
7.1289
Å
α 角
118.89
°
β 角
115.80
°
γ 角
94.69
°

组成

元素组成(原子分数)
组成信息
化学式
SbPb3N
Sb
2.00 · 20.0%
Pb
6.00 · 60.0%
N
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3682
eV/atom
形成能
0.3107
eV/atom
校正后总能量
-43.2923
eV
原始总能量
-43.2923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0956
eV
费米能级态密度
4.1937
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6_spg140

分解产物

Pb SbN

计算时间

2023-03-20 11:56:52.185190

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: agm005507450).

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 agm005507450
data_agm005507450
_cell_length_a     7.12894
_cell_length_b     7.12894
_cell_length_c     7.12894
_cell_angle_alpha  118.88954
_cell_angle_beta   115.79640
_cell_angle_gamma  94.68646
_cell_volume       265.29732
_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
  Sb1 Sb 0.75070 0.75000 0.00070 1.00000
  Sb2 Sb 0.24930 0.25000 0.99930 1.00000
  Pb1 Pb 0.29007 0.29007 0.50000 1.00000
  Pb2 Pb 0.70993 0.20993 0.00000 1.00000
  Pb3 Pb 0.70993 0.70993 0.50000 1.00000
  Pb4 Pb 0.29007 0.79007 0.00000 1.00000
  Pb5 Pb 0.82274 0.25000 0.57274 1.00000
  Pb6 Pb 0.17726 0.75000 0.42726 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
获取直接链接