Tl4H5Au2

Alexandria ALEX

Alex-ID: agm005642326 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tl4H5Au2

Alex-ID

agm005642326

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

198.01

Å³

晶胞参数 a

3.5165

晶胞参数 b

3.5398

晶胞参数 c

16.8898

α 角

75.73

β 角

82.20

γ 角

98.83

组成

元素组成（原子分数）

组成信息

化学式

Tl4H5Au2

4.00 · 36.4%

5.00 · 45.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.2246

eV/atom

形成能

0.1746

eV/atom

校正后总能量

-30.2978

原始总能量

-30.2978

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.1583

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_856_spg2

分解产物

Tl4Au3 TlH3 TlAu

计算时间

2023-06-21 15:38:28.339062

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: agm005642326).

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 agm005642326
data_agm005642326
_cell_length_a     3.51649
_cell_length_b     3.53981
_cell_length_c     16.88980
_cell_angle_alpha  75.73300
_cell_angle_beta   82.20461
_cell_angle_gamma  98.83366
_cell_volume       198.00708
_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 0.69392 0.62974 0.58604 1.00000
  Tl2 Tl 0.37892 0.32691 0.90176 1.00000
  Tl3 Tl 0.30608 0.37026 0.41396 1.00000
  Tl4 Tl 0.62108 0.67309 0.09824 1.00000
  H1 H 0.92712 0.56866 0.28443 1.00000
  H2 H 0.94467 0.17969 0.17273 1.00000
  H3 H 0.00000 0.50000 0.00000 1.00000
  H4 H 0.05533 0.82031 0.82727 1.00000
  H5 H 0.07288 0.43134 0.71557 1.00000
  Au1 Au 0.08785 0.92815 0.72043 1.00000
  Au2 Au 0.91215 0.07185 0.27957 1.00000

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