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Ni2HgTe3

Alexandria ALEX

Alex-ID: agm005698172 · 空间群: R-3m (#166)

基础信息

化学式
Ni2HgTe3
Alex-ID
agm005698172
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
297.18
ų
晶胞参数 a
7.6701
Å
晶胞参数 b
7.6701
Å
晶胞参数 c
7.3235
Å
α 角
58.42
°
β 角
58.42
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2HgTe3
Ni
4.00 · 33.3%
Hg
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0734
eV/atom
形成能
-0.1054
eV/atom
校正后总能量
-43.9721
eV
原始总能量
-43.9721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0386
eV
费米能级态密度
7.0424
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2203_spg166

分解产物

Ni3Te4 HgTe Hg

计算时间

2023-08-23 06:42:14.044108

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: agm005698172).

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 agm005698172
data_agm005698172
_cell_length_a     7.67011
_cell_length_b     7.67011
_cell_length_c     7.32349
_cell_angle_alpha  58.42169
_cell_angle_beta   58.42169
_cell_angle_gamma  60.00003
_cell_volume       297.18251
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.23464 0.23464 0.29609 1.00000
  Hg2 Hg 0.76536 0.76536 0.70391 1.00000
  Te1 Te 0.24110 0.73265 0.78514 1.00000
  Te2 Te 0.73265 0.24110 0.78514 1.00000
  Te3 Te 0.24110 0.24110 0.78514 1.00000
  Te4 Te 0.26735 0.75890 0.21486 1.00000
  Te5 Te 0.75890 0.26735 0.21486 1.00000
  Te6 Te 0.75890 0.75890 0.21486 1.00000
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