Cd5(In6Hg)2

Alexandria ALEX

Alex-ID: agm005644827 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cd5(In6Hg)2

Alex-ID

agm005644827

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

507.85

Å³

晶胞参数 a

5.9597

晶胞参数 b

10.0508

晶胞参数 c

10.0508

α 角

60.16

β 角

78.36

γ 角

78.36

组成

元素组成（原子分数）

组成信息

化学式

Cd5(In6Hg)2

5.00 · 26.3%

12.00 · 63.2%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.0686

eV/atom

形成能

0.0632

eV/atom

校正后总能量

-37.3739

原始总能量

-37.3739

电子结构

间接带隙

0.0000

直接带隙

0.0136

费米能级态密度

4.8444

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_46_spg12

分解产物

Cd4In3 CdIn6 Hg

计算时间

2023-06-23 03:13:29.345202

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: agm005644827).

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 agm005644827
data_agm005644827
_cell_length_a     5.95975
_cell_length_b     10.05077
_cell_length_c     10.05076
_cell_angle_alpha  60.16339
_cell_angle_beta   78.36367
_cell_angle_gamma  78.36369
_cell_volume       507.85352
_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
  Cd1 Cd 0.41018 0.19172 0.19172 1.00000
  Cd2 Cd 0.88305 0.30393 0.30393 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.11695 0.69607 0.69607 1.00000
  Cd5 Cd 0.58982 0.80828 0.80828 1.00000
  In1 In 0.04231 0.90597 0.90597 1.00000
  In2 In 0.22280 0.54882 0.04001 1.00000
  In3 In 0.22280 0.04001 0.54882 1.00000
  In4 In 0.63567 0.64475 0.16585 1.00000
  In5 In 0.63567 0.16585 0.64475 1.00000
  In6 In 0.30502 0.40050 0.40050 1.00000
  In7 In 0.69498 0.59950 0.59950 1.00000
  In8 In 0.36433 0.35525 0.83415 1.00000
  In9 In 0.36433 0.83415 0.35525 1.00000
  In10 In 0.77720 0.45118 0.95999 1.00000
  In11 In 0.77720 0.95999 0.45118 1.00000
  In12 In 0.95769 0.09403 0.09403 1.00000
  Hg1 Hg 1.00000 0.28590 0.71410 1.00000
  Hg2 Hg 0.00000 0.71410 0.28590 1.00000

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