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Tl2Hg5Sb2

Alexandria ALEX

Alex-ID: agm009332201 · 空间群: P1 (#1)

基础信息

化学式
Tl2Hg5Sb2
Alex-ID
agm009332201
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
544.13
ų
晶胞参数 a
5.7885
Å
晶胞参数 b
8.3727
Å
晶胞参数 c
12.5506
Å
α 角
70.06
°
β 角
72.11
°
γ 角
83.60
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Hg5Sb2
Tl
4.00 · 22.2%
Hg
10.00 · 55.6%
Sb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0766
eV/atom
形成能
0.0700
eV/atom
校正后总能量
-28.3036
eV
原始总能量
-28.3036
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
3.6712
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1904_spg1

分解产物

Sb Hg Tl2Sb

计算时间

2024-03-25 01:46:53.516560

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: agm009332201).

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 agm009332201
data_agm009332201
_cell_length_a     5.78847
_cell_length_b     8.37265
_cell_length_c     12.55062
_cell_angle_alpha  70.06026
_cell_angle_beta   72.10811
_cell_angle_gamma  83.60050
_cell_volume       544.13078
_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 0.29776 0.04146 0.59643 1.00000
  Tl2 Tl 0.75806 0.73951 0.63473 1.00000
  Tl3 Tl 0.08750 0.28968 0.14480 1.00000
  Tl4 Tl 0.82601 0.67450 0.12817 1.00000
  Hg1 Hg 0.35417 0.19629 0.81330 1.00000
  Hg2 Hg 0.67878 0.41124 0.47319 1.00000
  Hg3 Hg 0.25525 0.94643 0.08235 1.00000
  Hg4 Hg 0.14265 0.54617 0.80804 1.00000
  Hg5 Hg 0.89321 0.32617 0.69590 1.00000
  Hg6 Hg 0.63140 0.96320 0.33028 1.00000
  Hg7 Hg 0.63166 0.44738 0.97565 1.00000
  Hg8 Hg 0.41950 0.36798 0.29273 1.00000
  Hg9 Hg 0.10191 0.68606 0.32742 1.00000
  Hg10 Hg 0.87104 0.93518 0.84833 1.00000
  Sb1 Sb 0.71585 0.08519 0.07506 1.00000
  Sb2 Sb 0.35150 0.67576 0.51127 1.00000
  Sb3 Sb 0.38873 0.76628 0.89484 1.00000
  Sb4 Sb 0.92551 0.11862 0.43238 1.00000
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