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Tl2Zn2HgI6

Alexandria ALEX

Alex-ID: agm004576261 · 空间群: P-1 (#2)

基础信息

化学式
Tl2Zn2HgI6
Alex-ID
agm004576261
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
470.79
ų
晶胞参数 a
7.9119
Å
晶胞参数 b
8.6817
Å
晶胞参数 c
9.2215
Å
α 角
107.46
°
β 角
106.79
°
γ 角
51.88
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Zn2HgI6
Tl
2.00 · 18.2%
Zn
2.00 · 18.2%
Hg
1.00 · 9.1%
I
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-0.5389
eV/atom
校正后总能量
-22.8790
eV
原始总能量
-22.8789
eV

电子结构

间接带隙
2.6963
eV
直接带隙
2.6963
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_955_spg2

分解产物

Tl2ZnI4 ZnI2 Hg

计算时间

2022-06-25 12:06:19.389727

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: agm004576261).

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 agm004576261
data_agm004576261
_cell_length_a     7.91188
_cell_length_b     8.68172
_cell_length_c     9.22146
_cell_angle_alpha  107.45543
_cell_angle_beta   106.78600
_cell_angle_gamma  51.87513
_cell_volume       470.78593
_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 0.15223 0.16437 0.74660 1.00000
  Tl2 Tl 0.84777 0.83563 0.25340 1.00000
  Zn1 Zn 0.98813 0.82910 0.83886 1.00000
  Zn2 Zn 0.01187 0.17090 0.16114 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  I1 I 0.26387 0.76806 0.10918 1.00000
  I2 I 0.24016 0.29256 0.16247 1.00000
  I3 I 0.19182 0.70998 0.61089 1.00000
  I4 I 0.75984 0.70744 0.83753 1.00000
  I5 I 0.80818 0.29002 0.38911 1.00000
  I6 I 0.73613 0.23194 0.89082 1.00000
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