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Tl3Pb5Au3

Alexandria ALEX

Alex-ID: agm005680136 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Tl3Pb5Au3
Alex-ID
agm005680136
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
338.04
ų
晶胞参数 a
4.1872
Å
晶胞参数 b
9.6552
Å
晶胞参数 c
9.6552
Å
α 角
120.00
°
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
Tl3Pb5Au3
Tl
3.00 · 27.3%
Pb
5.00 · 45.5%
Au
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1748
eV/atom
形成能
0.1066
eV/atom
校正后总能量
-34.2999
eV
原始总能量
-34.2999
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
3.9957
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C5_60_spg189

分解产物

Pb2Au Tl2Au Tl

计算时间

2023-06-22 22:42:41.397565

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: agm005680136).

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 agm005680136
data_agm005680136
_cell_length_a     4.18720
_cell_length_b     9.65515
_cell_length_c     9.65515
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00017
_cell_volume       338.04374
_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 0.00000 0.44779 0.44779 1.00000
  Tl2 Tl 1.00000 0.55221 1.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.55221 1.00000
  Pb1 Pb 0.50000 0.33333 0.66667 1.00000
  Pb2 Pb 0.50000 0.66667 0.33333 1.00000
  Pb3 Pb 0.50000 0.19956 0.19956 1.00000
  Pb4 Pb 0.50000 1.00000 0.80044 1.00000
  Pb5 Pb 0.50000 0.80044 0.00000 1.00000
  Au1 Au 0.50000 0.65221 0.65221 1.00000
  Au2 Au 0.50000 1.00000 0.34779 1.00000
  Au3 Au 0.50000 0.34779 0.00000 1.00000
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