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HgTe3Rh2

Alexandria ALEX

Alex-ID: agm005698243 · 空间群: R-3m (#166)

基础信息

化学式
HgTe3Rh2
Alex-ID
agm005698243
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
302.28
ų
晶胞参数 a
8.2379
Å
晶胞参数 b
8.2379
Å
晶胞参数 c
7.0054
Å
α 角
53.99
°
β 角
53.99
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
HgTe3Rh2
Hg
2.00 · 16.7%
Te
6.00 · 50.0%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1861
eV/atom
形成能
-0.1495
eV/atom
校正后总能量
-50.7722
eV
原始总能量
-50.7722
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
7.3701
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1167_spg166

分解产物

Te8Rh9 Te2Rh Hg

计算时间

2023-08-24 13:30:35.633529

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: agm005698243).

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 agm005698243
data_agm005698243
_cell_length_a     8.23787
_cell_length_b     8.23787
_cell_length_c     7.00539
_cell_angle_alpha  53.98721
_cell_angle_beta   53.98721
_cell_angle_gamma  59.99999
_cell_volume       302.28198
_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 0.23467 0.23467 0.29598 1.00000
  Hg2 Hg 0.76533 0.76533 0.70402 1.00000
  Te1 Te 0.24466 0.74044 0.77024 1.00000
  Te2 Te 0.74044 0.24466 0.77024 1.00000
  Te3 Te 0.24466 0.24466 0.77024 1.00000
  Te4 Te 0.25956 0.75534 0.22976 1.00000
  Te5 Te 0.75534 0.25956 0.22976 1.00000
  Te6 Te 0.75534 0.75534 0.22976 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
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