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Tl4Hg4Bi3

Alexandria ALEX

Alex-ID: agm005708570 · 空间群: C2/m (#12)

基础信息

化学式
Tl4Hg4Bi3
Alex-ID
agm005708570
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
333.86
ų
晶胞参数 a
3.4937
Å
晶胞参数 b
3.4963
Å
晶胞参数 c
27.5293
Å
α 角
93.93
°
β 角
93.93
°
γ 角
85.70
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4Hg4Bi3
Tl
4.00 · 36.4%
Hg
4.00 · 36.4%
Bi
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0520
eV/atom
形成能
0.0270
eV/atom
校正后总能量
-22.2551
eV
原始总能量
-22.2551
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
5.1906
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_133_spg12

分解产物

Bi Hg Tl2Bi

计算时间

2023-06-29 22:32:19.392855

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: agm005708570).

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 agm005708570
data_agm005708570
_cell_length_a     3.49372
_cell_length_b     3.49632
_cell_length_c     27.52925
_cell_angle_alpha  93.92606
_cell_angle_beta   93.93068
_cell_angle_gamma  85.69887
_cell_volume       333.86033
_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 0.54091 0.53923 0.09398 1.00000
  Tl2 Tl 0.45621 0.45711 0.90606 1.00000
  Tl3 Tl 0.84116 0.84515 0.63540 1.00000
  Tl4 Tl 0.16000 0.15620 0.36463 1.00000
  Hg1 Hg 0.06871 0.06460 0.18270 1.00000
  Hg2 Hg 0.28285 0.28401 0.54076 1.00000
  Hg3 Hg 0.71917 0.71874 0.45921 1.00000
  Hg4 Hg 0.93077 0.93494 0.81724 1.00000
  Bi1 Bi 0.61402 0.61012 0.27101 1.00000
  Bi2 Bi 0.38699 0.39135 0.72896 1.00000
  Bi3 Bi 0.99907 0.99870 0.00007 1.00000
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