导航

HEAS Data Platform · 材料科学计算数据库

Sr5TlHg6

Alexandria ALEX

Alex-ID: agm006111472 · 空间群: Immm (#71)

基础信息

化学式
Sr5TlHg6
Alex-ID
agm006111472
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
375.69
ų
晶胞参数 a
5.5842
Å
晶胞参数 b
9.7347
Å
晶胞参数 c
9.7347
Å
α 角
119.79
°
β 角
106.77
°
γ 角
106.77
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5TlHg6
Sr
5.00 · 41.7%
Tl
1.00 · 8.3%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.4393
eV/atom
校正后总能量
-18.2508
eV
原始总能量
-18.2508
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.9832
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Sr3TlHg2 SrHg2

计算时间

2023-09-08 19:07:17.991084

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: agm006111472).

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 agm006111472
data_agm006111472
_cell_length_a     5.58425
_cell_length_b     9.73471
_cell_length_c     9.73471
_cell_angle_alpha  119.78981
_cell_angle_beta   106.76791
_cell_angle_gamma  106.76790
_cell_volume       375.69099
_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
  Sr1 Sr 0.50000 0.15673 0.84327 1.00000
  Sr2 Sr 1.00000 0.32867 0.67133 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.00000 0.67133 0.32867 1.00000
  Sr5 Sr 0.50000 0.84327 0.15673 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25739 0.08802 0.42580 1.00000
  Hg2 Hg 0.74261 0.57420 0.91198 1.00000
  Hg3 Hg 0.76078 0.26361 0.26361 1.00000
  Hg4 Hg 0.23922 0.73639 0.73639 1.00000
  Hg5 Hg 0.25739 0.42580 0.08802 1.00000
  Hg6 Hg 0.74261 0.91198 0.57420 1.00000
获取直接链接