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Hg3Te8Pd3

Alexandria ALEX

Alex-ID: agm005697256 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Hg3Te8Pd3
Alex-ID
agm005697256
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
423.77
ų
晶胞参数 a
8.4298
Å
晶胞参数 b
8.4298
Å
晶胞参数 c
8.4299
Å
α 角
60.02
°
β 角
60.02
°
γ 角
60.02
°

组成

元素组成（原子分数）
组成信息
化学式
Hg3Te8Pd3
Hg
3.00 · 21.4%
Te
8.00 · 57.1%
Pd
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1112
eV/atom
形成能
-0.1438
eV/atom
校正后总能量
-43.8074
eV
原始总能量
-43.8074
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
7.8320
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

HgTe3Pd2 Te2Pd HgTe

计算时间

2023-06-29 10:46:08.698450

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: agm005697256).

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 agm005697256
data_agm005697256
_cell_length_a     8.42978
_cell_length_b     8.42984
_cell_length_c     8.42988
_cell_angle_alpha  60.01897
_cell_angle_beta   60.01909
_cell_angle_gamma  60.01918
_cell_volume       423.76958
_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 0.37558 0.37558 0.37558 1.00000
  Hg2 Hg 0.62442 0.62442 0.62442 1.00000
  Hg3 Hg 0.00001 0.00000 0.00001 1.00000
  Te1 Te 0.76735 0.76736 0.76736 1.00000
  Te2 Te 0.20373 0.75178 0.75178 1.00000
  Te3 Te 0.75178 0.20373 0.75178 1.00000
  Te4 Te 0.75178 0.75178 0.20373 1.00000
  Te5 Te 0.23265 0.23265 0.23265 1.00000
  Te6 Te 0.79627 0.24822 0.24822 1.00000
  Te7 Te 0.24821 0.79627 0.24822 1.00000
  Te8 Te 0.24822 0.24822 0.79627 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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