导航

HEAS Data Platform · 材料科学计算数据库

Ba2Sn6Hg

Alexandria ALEX

Alex-ID: agm005665486 · 空间群: P-3m1 (#164)

基础信息

化学式
Ba2Sn6Hg
Alex-ID
agm005665486
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
283.71
ų
晶胞参数 a
6.5362
Å
晶胞参数 b
7.0748
Å
晶胞参数 c
7.0819
Å
α 角
119.97
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Sn6Hg
Ba
2.00 · 22.2%
Sn
6.00 · 66.7%
Hg
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-0.3842
eV/atom
校正后总能量
-31.6815
eV
原始总能量
-31.6815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
3.7371
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_687_spg164

分解产物

BaSn5 BaSn2 Ba(SnHg)2

计算时间

2023-07-12 22:42:30.294610

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: agm005665486).

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 agm005665486
data_agm005665486
_cell_length_a     6.53623
_cell_length_b     7.07476
_cell_length_c     7.08194
_cell_angle_alpha  119.96647
_cell_angle_beta   89.99579
_cell_angle_gamma  90.00000
_cell_volume       283.70622
_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
  Ba1 Ba 0.84886 0.66651 0.33302 1.00000
  Ba2 Ba 0.15114 0.33349 0.66698 1.00000
  Sn1 Sn 0.34200 0.36628 0.18329 1.00000
  Sn2 Sn 0.34186 0.81647 0.63294 1.00000
  Sn3 Sn 0.34200 0.81701 0.18329 1.00000
  Sn4 Sn 0.65800 0.63372 0.81671 1.00000
  Sn5 Sn 0.65814 0.18353 0.36706 1.00000
  Sn6 Sn 0.65800 0.18299 0.81671 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
获取直接链接