Tl3(SnHg2)2

Alexandria ALEX

Alex-ID: agm005643281 · 空间群: Cccm (#66)

Alexandria Database API

基础信息

化学式

Tl3(SnHg2)2

Alex-ID

agm005643281

元素数

位点数

空间群

Cccm (#66)

晶系

orthorhombic

体积

507.63

Å³

晶胞参数 a

6.4939

晶胞参数 b

9.5045

晶胞参数 c

9.5045

α 角

59.92

β 角

90.34

γ 角

90.34

组成

元素组成（原子分数）

组成信息

化学式

Tl3(SnHg2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0497

eV/atom

形成能

0.0470

eV/atom

校正后总能量

-32.2501

原始总能量

-32.2501

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.8890

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_520_spg66

分解产物

Hg Sn Tl4Hg3

计算时间

2023-06-28 21:44:43.314187

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: agm005643281).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005643281
data_agm005643281
_cell_length_a     6.49393
_cell_length_b     9.50449
_cell_length_c     9.50449
_cell_angle_alpha  59.92256
_cell_angle_beta   90.34412
_cell_angle_gamma  90.34450
_cell_volume       507.62815
_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
  Tl1 Tl 0.75025 0.16070 0.16044 1.00000
  Tl2 Tl 0.74975 0.83956 0.83930 1.00000
  Tl3 Tl 0.24975 0.83930 0.83956 1.00000
  Tl4 Tl 0.25025 0.16044 0.16070 1.00000
  Tl5 Tl 0.25000 0.50039 0.49960 1.00000
  Tl6 Tl 0.75000 0.49961 0.50040 1.00000
  Sn1 Sn 0.49987 0.16092 0.49782 1.00000
  Sn2 Sn 0.00013 0.50218 0.83908 1.00000
  Sn3 Sn 0.50013 0.83908 0.50218 1.00000
  Sn4 Sn 0.99987 0.49782 0.16092 1.00000
  Hg1 Hg 0.50020 0.82695 0.17135 1.00000
  Hg2 Hg 0.99980 0.82865 0.17305 1.00000
  Hg3 Hg 0.49980 0.17305 0.82865 1.00000
  Hg4 Hg 0.00020 0.17135 0.82695 1.00000
  Hg5 Hg 1.00000 0.16922 0.49289 1.00000
  Hg6 Hg 0.50000 0.50711 0.83078 1.00000
  Hg7 Hg 0.00000 0.83078 0.50711 1.00000
  Hg8 Hg 0.50000 0.49289 0.16922 1.00000

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