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Hg12Te5Se3

Alexandria ALEX

Alex-ID: agm001819331 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Hg12Te5Se3
Alex-ID
agm001819331
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,580.10
ų
晶胞参数 a
14.9653
Å
晶胞参数 b
14.9653
Å
晶胞参数 c
14.9653
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Hg12Te5Se3
Se
12.00 · 15.0%
Te
20.00 · 25.0%
Hg
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1898
eV/atom
形成能
0.0666
eV/atom
校正后总能量
-116.7203
eV
原始总能量
-116.7203
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
33.1482
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

HgTe Hg HgSe

计算时间

2021-07-25 04:57:40.359446

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: agm001819331).

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 agm001819331
data_agm001819331
_cell_length_a     14.96533
_cell_length_b     14.96533
_cell_length_c     14.96533
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2580.10403
_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
  Se1 Se 0.75000 0.37500 0.12500 1.00000
  Se2 Se 0.87500 0.75000 0.12500 1.00000
  Se3 Se 0.37500 0.75000 0.62500 1.00000
  Se4 Se 0.25000 0.12500 0.37500 1.00000
  Se5 Se 0.87500 0.12500 0.25000 1.00000
  Se6 Se 0.37500 0.62500 0.25000 1.00000
  Se7 Se 0.62500 0.37500 0.75000 1.00000
  Se8 Se 0.12500 0.87500 0.75000 1.00000
  Se9 Se 0.75000 0.87500 0.62500 1.00000
  Se10 Se 0.62500 0.25000 0.37500 1.00000
  Se11 Se 0.12500 0.25000 0.87500 1.00000
  Se12 Se 0.25000 0.62500 0.87500 1.00000
  Te1 Te 0.12500 0.37500 0.25000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.37500 0.25000 0.12500 1.00000
  Te5 Te 0.50000 0.00000 0.50000 1.00000
  Te6 Te 0.50000 0.50000 0.00000 1.00000
  Te7 Te 0.12500 0.75000 0.37500 1.00000
  Te8 Te 0.75000 0.12500 0.87500 1.00000
  Te9 Te 0.75000 0.62500 0.37500 1.00000
  Te10 Te 0.37500 0.12500 0.75000 1.00000
  Te11 Te 0.62500 0.87500 0.25000 1.00000
  Te12 Te 0.50000 0.50000 0.50000 1.00000
  Te13 Te 0.50000 0.00000 0.00000 1.00000
  Te14 Te 0.00000 0.00000 0.50000 1.00000
  Te15 Te 0.25000 0.37500 0.62500 1.00000
  Te16 Te 0.25000 0.87500 0.12500 1.00000
  Te17 Te 0.00000 0.50000 0.50000 1.00000
  Te18 Te 0.87500 0.25000 0.62500 1.00000
  Te19 Te 0.62500 0.75000 0.87500 1.00000
  Te20 Te 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.73797 0.12413 0.06435 1.00000
  Hg2 Hg 0.32638 0.56435 0.44022 1.00000
  Hg3 Hg 0.93565 0.37587 0.26203 1.00000
  Hg4 Hg 0.56435 0.23797 0.12413 1.00000
  Hg5 Hg 0.61384 0.73797 0.67362 1.00000
  Hg6 Hg 0.93565 0.55978 0.17362 1.00000
  Hg7 Hg 0.32638 0.76203 0.38616 1.00000
  Hg8 Hg 0.05978 0.88616 0.12413 1.00000
  Hg9 Hg 0.55978 0.93565 0.67362 1.00000
  Hg10 Hg 0.73797 0.61384 0.17362 1.00000
  Hg11 Hg 0.76203 0.43565 0.37587 1.00000
  Hg12 Hg 0.82638 0.94022 0.06435 1.00000
  Hg13 Hg 0.12413 0.73797 0.56435 1.00000
  Hg14 Hg 0.37587 0.44022 0.11384 1.00000
  Hg15 Hg 0.11384 0.94022 0.37587 1.00000
  Hg16 Hg 0.38616 0.12413 0.55978 1.00000
  Hg17 Hg 0.11384 0.17362 0.23797 1.00000
  Hg18 Hg 0.43565 0.67362 0.05978 1.00000
  Hg19 Hg 0.82638 0.88616 0.26203 1.00000
  Hg20 Hg 0.12413 0.38616 0.05978 1.00000
  Hg21 Hg 0.37587 0.93565 0.76203 1.00000
  Hg22 Hg 0.55978 0.62413 0.38616 1.00000
  Hg23 Hg 0.94022 0.82638 0.56435 1.00000
  Hg24 Hg 0.76203 0.32638 0.88616 1.00000
  Hg25 Hg 0.44022 0.37587 0.61384 1.00000
  Hg26 Hg 0.05978 0.17362 0.43565 1.00000
  Hg27 Hg 0.23797 0.67362 0.11384 1.00000
  Hg28 Hg 0.17362 0.11384 0.73797 1.00000
  Hg29 Hg 0.62413 0.06435 0.23797 1.00000
  Hg30 Hg 0.87587 0.61384 0.94022 1.00000
  Hg31 Hg 0.56435 0.32638 0.94022 1.00000
  Hg32 Hg 0.61384 0.87587 0.44022 1.00000
  Hg33 Hg 0.88616 0.82638 0.76203 1.00000
  Hg34 Hg 0.88616 0.05978 0.62413 1.00000
  Hg35 Hg 0.87587 0.26203 0.43565 1.00000
  Hg36 Hg 0.17362 0.05978 0.93565 1.00000
  Hg37 Hg 0.62413 0.55978 0.88616 1.00000
  Hg38 Hg 0.44022 0.06435 0.32638 1.00000
  Hg39 Hg 0.26203 0.38616 0.82638 1.00000
  Hg40 Hg 0.23797 0.56435 0.62413 1.00000
  Hg41 Hg 0.94022 0.11384 0.87587 1.00000
  Hg42 Hg 0.67362 0.23797 0.61384 1.00000
  Hg43 Hg 0.43565 0.76203 0.87587 1.00000
  Hg44 Hg 0.06435 0.44022 0.82638 1.00000
  Hg45 Hg 0.38616 0.26203 0.32638 1.00000
  Hg46 Hg 0.06435 0.62413 0.73797 1.00000
  Hg47 Hg 0.67362 0.43565 0.55978 1.00000
  Hg48 Hg 0.26203 0.87587 0.93565 1.00000
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