导航

HEAS Data Platform · 材料科学计算数据库

Sn2Hg3Pb2

Alexandria ALEX

Alex-ID: agm009776598 · 空间群: P-1 (#2)

基础信息

化学式
Sn2Hg3Pb2
Alex-ID
agm009776598
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
203.05
ų
晶胞参数 a
3.3387
Å
晶胞参数 b
3.4634
Å
晶胞参数 c
20.3796
Å
α 角
93.42
°
β 角
94.26
°
γ 角
119.61
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2Hg3Pb2
Sn
2.00 · 28.6%
Hg
3.00 · 42.9%
Pb
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
0.0569
eV/atom
校正后总能量
-16.1067
eV
原始总能量
-16.1067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0492
eV
费米能级态密度
2.8343
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_959_spg12

分解产物

Sn Hg Pb

计算时间

2024-04-06 14:59:58

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: agm009776598).

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 agm009776598
data_agm009776598
_cell_length_a     3.33867
_cell_length_b     3.46337
_cell_length_c     20.37958
_cell_angle_alpha  93.41862
_cell_angle_beta   94.25664
_cell_angle_gamma  119.60925
_cell_volume       203.04802
_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
  Sn1 Sn 0.03255 0.40286 0.71904 1.00000
  Sn2 Sn 0.96745 0.59714 0.28096 1.00000
  Hg1 Hg 0.12311 0.55133 0.86759 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.87689 0.44867 0.13241 1.00000
  Pb1 Pb 0.75780 0.13948 0.42479 1.00000
  Pb2 Pb 0.24220 0.86052 0.57521 1.00000
获取直接链接