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K2Ce(ZnHg)2

Alexandria ALEX

Alex-ID: agm023201216 · 空间群: R-3m (#166)

基础信息

化学式
K2Ce(ZnHg)2
Alex-ID
agm023201216
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
243.59
ų
晶胞参数 a
12.3634
Å
晶胞参数 b
12.3634
Å
晶胞参数 c
12.3634
Å
α 角
22.54
°
β 角
22.54
°
γ 角
22.54
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ce(ZnHg)2
K
2.00 · 28.6%
Ce
1.00 · 14.3%
Zn
2.00 · 28.6%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0722
eV/atom
形成能
-0.1757
eV/atom
校正后总能量
-12.6464
eV
原始总能量
-12.6464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0252
eV
费米能级态密度
8.4618
总磁矩
0.9911
μB

其他信息

原型 ID

AB2C2D2_76_spg12

分解产物

CeZn2 KHg

计算时间

2025-06-17 10:59:22

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: agm023201216).

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 agm023201216
data_agm023201216
_cell_length_a     12.36340
_cell_length_b     12.36340
_cell_length_c     12.36340
_cell_angle_alpha  22.54012
_cell_angle_beta   22.54012
_cell_angle_gamma  22.54012
_cell_volume       243.58658
_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 0.88944 0.88944 0.88944 1.00000
  K2 K 0.11056 0.11056 0.11056 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29009 0.29009 0.29009 1.00000
  Zn2 Zn 0.70991 0.70991 0.70991 1.00000
  Hg1 Hg 0.37868 0.37868 0.37868 1.00000
  Hg2 Hg 0.62132 0.62132 0.62132 1.00000
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