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CuHgTe2

Alexandria ALEX

Alex-ID: agm003062091 · 空间群: Pnma (#62)

基础信息

化学式
CuHgTe2
Alex-ID
agm003062091
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
443.77
ų
晶胞参数 a
6.6701
Å
晶胞参数 b
4.0046
Å
晶胞参数 c
16.6138
Å
α 角
90.00
°
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
CuHgTe2
Te
8.00 · 50.0%
Hg
4.00 · 25.0%
Cu
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1390
eV/atom
形成能
0.0491
eV/atom
校正后总能量
-42.4308
eV
原始总能量
-42.4308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0380
eV
费米能级态密度
11.2808
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1506_spg62

分解产物

HgTe CuTe

计算时间

2015-08-04 11:04:26

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: agm003062091).

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 agm003062091
data_agm003062091
_cell_length_a     6.67012
_cell_length_b     4.00457
_cell_length_c     16.61380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.77059
_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
  Te1 Te 0.71172 0.25000 0.46113 1.00000
  Te2 Te 0.78828 0.75000 0.96113 1.00000
  Te3 Te 0.28828 0.75000 0.53887 1.00000
  Te4 Te 0.21172 0.25000 0.03887 1.00000
  Te5 Te 0.33350 0.25000 0.81744 1.00000
  Te6 Te 0.16650 0.75000 0.31744 1.00000
  Te7 Te 0.66650 0.75000 0.18256 1.00000
  Te8 Te 0.83350 0.25000 0.68256 1.00000
  Hg1 Hg 0.51045 0.25000 0.30584 1.00000
  Hg2 Hg 0.98955 0.75000 0.80584 1.00000
  Hg3 Hg 0.48955 0.75000 0.69416 1.00000
  Hg4 Hg 0.01045 0.25000 0.19416 1.00000
  Cu1 Cu 0.04578 0.25000 0.55170 1.00000
  Cu2 Cu 0.45422 0.75000 0.05170 1.00000
  Cu3 Cu 0.95422 0.75000 0.44830 1.00000
  Cu4 Cu 0.54578 0.25000 0.94830 1.00000
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