Cd5(Ag3Hg)2

Alexandria ALEX

Alex-ID: agm005654032 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Cd5(Ag3Hg)2

Alex-ID

agm005654032

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

538.24

Å³

晶胞参数 a

3.0858

晶胞参数 b

12.1613

晶胞参数 c

14.3426

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cd5(Ag3Hg)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0514

eV/atom

形成能

0.0078

eV/atom

校正后总能量

-44.6925

原始总能量

-44.6925

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

9.0466

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_68_spg55

分解产物

CdAg3 CdAg Hg

计算时间

2023-06-19 18:41:54.592197

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: agm005654032).

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 agm005654032
data_agm005654032
_cell_length_a     3.08578
_cell_length_b     12.16133
_cell_length_c     14.34257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.23599
_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 0.50000 0.37458 0.40052 1.00000
  Cd2 Cd 0.50000 0.62542 0.59948 1.00000
  Cd3 Cd 0.50000 0.87458 0.09948 1.00000
  Cd4 Cd 0.50000 0.12542 0.90052 1.00000
  Cd5 Cd 0.50000 0.65029 0.25700 1.00000
  Cd6 Cd 0.50000 0.34971 0.74300 1.00000
  Cd7 Cd 0.50000 0.15029 0.24300 1.00000
  Cd8 Cd 0.50000 0.84971 0.75700 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.17186 0.41028 1.00000
  Ag2 Ag 0.00000 0.82814 0.58972 1.00000
  Ag3 Ag 0.00000 0.67186 0.08972 1.00000
  Ag4 Ag 0.00000 0.32814 0.91028 1.00000
  Ag5 Ag 0.50000 0.28112 0.07688 1.00000
  Ag6 Ag 0.50000 0.71888 0.92312 1.00000
  Ag7 Ag 0.50000 0.78112 0.42312 1.00000
  Ag8 Ag 0.50000 0.21888 0.57688 1.00000
  Ag9 Ag 0.00000 0.57814 0.42142 1.00000
  Ag10 Ag 0.00000 0.42186 0.57858 1.00000
  Ag11 Ag 0.00000 0.07814 0.07858 1.00000
  Ag12 Ag 0.00000 0.92186 0.92142 1.00000
  Hg1 Hg 0.00000 0.42348 0.21108 1.00000
  Hg2 Hg 0.00000 0.57652 0.78892 1.00000
  Hg3 Hg 0.00000 0.92348 0.28892 1.00000
  Hg4 Hg 0.00000 0.07652 0.71108 1.00000

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