Cu5(Hg4Te)3

Alexandria ALEX

Alex-ID: agm001819600 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Cu5(Hg4Te)3

Alex-ID

agm001819600

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

2,264.89

Å³

晶胞参数 a

14.3292

晶胞参数 b

14.3292

晶胞参数 c

14.3292

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

Cu5(Hg4Te)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3236

eV/atom

形成能

0.2820

eV/atom

校正后总能量

-115.6652

原始总能量

-115.6652

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

36.8671

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

HgTe Cu Hg

计算时间

2021-07-23 02:01:21.012537

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: agm001819600).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001819600
data_agm001819600
_cell_length_a     14.32923
_cell_length_b     14.32923
_cell_length_c     14.32923
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2264.88662
_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 0.75000 0.37500 0.12500 1.00000
  Te2 Te 0.87500 0.75000 0.12500 1.00000
  Te3 Te 0.37500 0.75000 0.62500 1.00000
  Te4 Te 0.25000 0.12500 0.37500 1.00000
  Te5 Te 0.87500 0.12500 0.25000 1.00000
  Te6 Te 0.37500 0.62500 0.25000 1.00000
  Te7 Te 0.62500 0.37500 0.75000 1.00000
  Te8 Te 0.12500 0.87500 0.75000 1.00000
  Te9 Te 0.75000 0.87500 0.62500 1.00000
  Te10 Te 0.62500 0.25000 0.37500 1.00000
  Te11 Te 0.12500 0.25000 0.87500 1.00000
  Te12 Te 0.25000 0.62500 0.87500 1.00000
  Cu1 Cu 0.12500 0.37500 0.25000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.37500 0.25000 0.12500 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.12500 0.75000 0.37500 1.00000
  Cu8 Cu 0.75000 0.12500 0.87500 1.00000
  Cu9 Cu 0.75000 0.62500 0.37500 1.00000
  Cu10 Cu 0.37500 0.12500 0.75000 1.00000
  Cu11 Cu 0.62500 0.87500 0.25000 1.00000
  Cu12 Cu 0.50000 0.50000 0.50000 1.00000
  Cu13 Cu 0.50000 0.00000 0.00000 1.00000
  Cu14 Cu 0.00000 0.00000 0.50000 1.00000
  Cu15 Cu 0.25000 0.37500 0.62500 1.00000
  Cu16 Cu 0.25000 0.87500 0.12500 1.00000
  Cu17 Cu 0.00000 0.50000 0.50000 1.00000
  Cu18 Cu 0.87500 0.25000 0.62500 1.00000
  Cu19 Cu 0.62500 0.75000 0.87500 1.00000
  Cu20 Cu 0.87500 0.62500 0.75000 1.00000
  Hg1 Hg 0.70799 0.10874 0.03241 1.00000
  Hg2 Hg 0.32442 0.53241 0.42367 1.00000
  Hg3 Hg 0.96759 0.39126 0.29201 1.00000
  Hg4 Hg 0.53241 0.20799 0.10874 1.00000
  Hg5 Hg 0.59925 0.70799 0.67558 1.00000
  Hg6 Hg 0.96759 0.57633 0.17558 1.00000
  Hg7 Hg 0.32442 0.79201 0.40075 1.00000
  Hg8 Hg 0.07633 0.90075 0.10874 1.00000
  Hg9 Hg 0.57633 0.96759 0.67558 1.00000
  Hg10 Hg 0.70799 0.59925 0.17558 1.00000
  Hg11 Hg 0.79201 0.46759 0.39126 1.00000
  Hg12 Hg 0.82442 0.92367 0.03241 1.00000
  Hg13 Hg 0.10874 0.70799 0.53241 1.00000
  Hg14 Hg 0.39126 0.42367 0.09925 1.00000
  Hg15 Hg 0.09925 0.92367 0.39126 1.00000
  Hg16 Hg 0.40075 0.10874 0.57633 1.00000
  Hg17 Hg 0.09925 0.17558 0.20799 1.00000
  Hg18 Hg 0.46759 0.67558 0.07633 1.00000
  Hg19 Hg 0.82442 0.90075 0.29201 1.00000
  Hg20 Hg 0.10874 0.40075 0.07633 1.00000
  Hg21 Hg 0.39126 0.96759 0.79201 1.00000
  Hg22 Hg 0.57633 0.60874 0.40075 1.00000
  Hg23 Hg 0.92367 0.82442 0.53241 1.00000
  Hg24 Hg 0.79201 0.32442 0.90075 1.00000
  Hg25 Hg 0.42367 0.39126 0.59925 1.00000
  Hg26 Hg 0.07633 0.17558 0.46759 1.00000
  Hg27 Hg 0.20799 0.67558 0.09925 1.00000
  Hg28 Hg 0.17558 0.09925 0.70799 1.00000
  Hg29 Hg 0.60874 0.03241 0.20799 1.00000
  Hg30 Hg 0.89126 0.59925 0.92367 1.00000
  Hg31 Hg 0.53241 0.32442 0.92367 1.00000
  Hg32 Hg 0.59925 0.89126 0.42367 1.00000
  Hg33 Hg 0.90075 0.82442 0.79201 1.00000
  Hg34 Hg 0.90075 0.07633 0.60874 1.00000
  Hg35 Hg 0.89126 0.29201 0.46759 1.00000
  Hg36 Hg 0.17558 0.07633 0.96759 1.00000
  Hg37 Hg 0.60874 0.57633 0.90075 1.00000
  Hg38 Hg 0.42367 0.03241 0.32442 1.00000
  Hg39 Hg 0.29201 0.40075 0.82442 1.00000
  Hg40 Hg 0.20799 0.53241 0.60874 1.00000
  Hg41 Hg 0.92367 0.09925 0.89126 1.00000
  Hg42 Hg 0.67558 0.20799 0.59925 1.00000
  Hg43 Hg 0.46759 0.79201 0.89126 1.00000
  Hg44 Hg 0.03241 0.42367 0.82442 1.00000
  Hg45 Hg 0.40075 0.29201 0.32442 1.00000
  Hg46 Hg 0.03241 0.60874 0.70799 1.00000
  Hg47 Hg 0.67558 0.46759 0.57633 1.00000
  Hg48 Hg 0.29201 0.89126 0.96759 1.00000

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