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K12Cd2Hg5

Alexandria ALEX

Alex-ID: agm005647635 · 空间群: C2/m (#12)

基础信息

化学式
K12Cd2Hg5
Alex-ID
agm005647635
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
867.77
ų
晶胞参数 a
9.6191
Å
晶胞参数 b
9.6191
Å
晶胞参数 c
9.8654
Å
α 角
79.02
°
β 角
79.02
°
γ 角
78.78
°

组成

元素组成(原子分数)
组成信息
化学式
K12Cd2Hg5
K
12.00 · 63.2%
Cd
2.00 · 10.5%
Hg
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.1093
eV/atom
校正后总能量
-18.9539
eV
原始总能量
-18.9539
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
11.2597
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_36_spg12

分解产物

K2Cd3 K5Hg3 K3Hg

计算时间

2023-06-25 20:22:53.084893

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: agm005647635).

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 agm005647635
data_agm005647635
_cell_length_a     9.61914
_cell_length_b     9.61914
_cell_length_c     9.86538
_cell_angle_alpha  79.02447
_cell_angle_beta   79.02446
_cell_angle_gamma  78.77754
_cell_volume       867.77448
_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
  K1 K 0.90492 0.90492 0.18423 1.00000
  K2 K 0.98991 0.65933 0.82511 1.00000
  K3 K 0.65933 0.98991 0.82511 1.00000
  K4 K 0.17070 0.60571 0.39491 1.00000
  K5 K 0.60571 0.17070 0.39491 1.00000
  K6 K 0.38835 0.38835 0.78254 1.00000
  K7 K 0.61165 0.61165 0.21746 1.00000
  K8 K 0.82930 0.39429 0.60509 1.00000
  K9 K 0.39429 0.82930 0.60509 1.00000
  K10 K 0.01009 0.34067 0.17489 1.00000
  K11 K 0.34067 0.01009 0.17489 1.00000
  K12 K 0.09508 0.09508 0.81577 1.00000
  Cd1 Cd 0.69415 0.30585 1.00000 1.00000
  Cd2 Cd 0.30585 0.69415 0.00000 1.00000
  Hg1 Hg 0.21743 0.21743 0.45881 1.00000
  Hg2 Hg 0.37969 0.37969 0.15155 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.62031 0.62031 0.84845 1.00000
  Hg5 Hg 0.78257 0.78257 0.54119 1.00000
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