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Hg4Te2I5

Alexandria ALEX

Alex-ID: agm005681796 · 空间群: P-1 (#2)

基础信息

化学式
Hg4Te2I5
Alex-ID
agm005681796
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
487.74
ų
晶胞参数 a
4.9828
Å
晶胞参数 b
10.9278
Å
晶胞参数 c
10.3066
Å
α 角
100.30
°
β 角
107.03
°
γ 角
107.92
°

组成

元素组成(原子分数)
组成信息
化学式
Hg4Te2I5
Hg
4.00 · 36.4%
Te
2.00 · 18.2%
I
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0899
eV/atom
形成能
-0.1462
eV/atom
校正后总能量
-17.0856
eV
原始总能量
-17.0856
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
2.4847
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_668_spg2

分解产物

Hg3(TeI)2 HgI2 Te

计算时间

2023-06-22 18:28:19.729931

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: agm005681796).

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 agm005681796
data_agm005681796
_cell_length_a     4.98279
_cell_length_b     10.92782
_cell_length_c     10.30658
_cell_angle_alpha  100.29575
_cell_angle_beta   107.03329
_cell_angle_gamma  107.92194
_cell_volume       487.74212
_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
  Hg1 Hg 0.51646 0.57218 0.33147 1.00000
  Hg2 Hg 0.98451 0.78886 0.00508 1.00000
  Hg3 Hg 0.48354 0.42782 0.66854 1.00000
  Hg4 Hg 0.01549 0.21114 0.99492 1.00000
  Te1 Te 0.40469 0.56788 0.90519 1.00000
  Te2 Te 0.59531 0.43212 0.09481 1.00000
  I1 I 0.31690 0.78599 0.31272 1.00000
  I2 I 0.68310 0.21401 0.68728 1.00000
  I3 I 0.06854 0.33923 0.37509 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.93146 0.66077 0.62491 1.00000
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