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K12Na2Hg5

Alexandria ALEX

Alex-ID: agm005653146 · 空间群: C2/m (#12)

基础信息

化学式
K12Na2Hg5
Alex-ID
agm005653146
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
933.21
ų
晶胞参数 a
9.8324
Å
晶胞参数 b
9.8324
Å
晶胞参数 c
10.2987
Å
α 角
76.63
°
β 角
76.63
°
γ 角
79.32
°

组成

元素组成(原子分数)
组成信息
化学式
K12Na2Hg5
K
12.00 · 63.2%
Na
2.00 · 10.5%
Hg
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0297
eV/atom
形成能
-0.1026
eV/atom
校正后总能量
-19.6188
eV
原始总能量
-19.6188
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
11.7630
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_406_spg12

分解产物

KNaHg K3Hg K

计算时间

2023-06-26 00:39:28.017952

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: agm005653146).

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 agm005653146
data_agm005653146
_cell_length_a     9.83238
_cell_length_b     9.83237
_cell_length_c     10.29870
_cell_angle_alpha  76.62975
_cell_angle_beta   76.62975
_cell_angle_gamma  79.32108
_cell_volume       933.20770
_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 0.90302 0.90302 0.19825 1.00000
  K2 K 0.98055 0.65733 0.81776 1.00000
  K3 K 0.65733 0.98055 0.81776 1.00000
  K4 K 0.17623 0.59802 0.41378 1.00000
  K5 K 0.59802 0.17623 0.41378 1.00000
  K6 K 0.38181 0.38181 0.79992 1.00000
  K7 K 0.61819 0.61819 0.20008 1.00000
  K8 K 0.82377 0.40198 0.58622 1.00000
  K9 K 0.40198 0.82377 0.58622 1.00000
  K10 K 0.01945 0.34267 0.18224 1.00000
  K11 K 0.34267 0.01945 0.18224 1.00000
  K12 K 0.09698 0.09698 0.80175 1.00000
  Na1 Na 0.69517 0.30483 1.00000 1.00000
  Na2 Na 0.30483 0.69517 0.00000 1.00000
  Hg1 Hg 0.21582 0.21582 0.45335 1.00000
  Hg2 Hg 0.37898 0.37898 0.17482 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.62102 0.62102 0.82518 1.00000
  Hg5 Hg 0.78418 0.78418 0.54665 1.00000
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