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K3NaHg3

Alexandria ALEX

Alex-ID: agm003545473 · 空间群: C2/m (#12)

基础信息

化学式
K3NaHg3
Alex-ID
agm003545473
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
575.16
ų
晶胞参数 a
8.3539
Å
晶胞参数 b
8.3539
Å
晶胞参数 c
8.2638
Å
α 角
88.67
°
β 角
88.67
°
γ 角
93.73
°

组成

元素组成(原子分数)
组成信息
化学式
K3NaHg3
K
6.00 · 42.9%
Na
2.00 · 14.3%
Hg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-0.1457
eV/atom
校正后总能量
-13.4564
eV
原始总能量
-13.4564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0223
eV
费米能级态密度
8.1079
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

KNaHg KHg

计算时间

2022-04-03 04:14:17.491797

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: agm003545473).

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 agm003545473
data_agm003545473
_cell_length_a     8.35389
_cell_length_b     8.35389
_cell_length_c     8.26381
_cell_angle_alpha  88.67335
_cell_angle_beta   88.67335
_cell_angle_gamma  93.72779
_cell_volume       575.16012
_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 0.66186 0.66186 0.38753 1.00000
  K2 K 0.16184 0.83816 0.50000 1.00000
  K3 K 0.83816 0.16184 0.50000 1.00000
  K4 K 0.27354 0.72646 0.00000 1.00000
  K5 K 0.72646 0.27354 0.00000 1.00000
  K6 K 0.33814 0.33814 0.61247 1.00000
  Na1 Na 0.76655 0.76655 0.86839 1.00000
  Na2 Na 0.23345 0.23345 0.13161 1.00000
  Hg1 Hg 0.93241 0.93241 0.16088 1.00000
  Hg2 Hg 0.96159 0.50440 0.69421 1.00000
  Hg3 Hg 0.50440 0.96159 0.69421 1.00000
  Hg4 Hg 0.03841 0.49560 0.30579 1.00000
  Hg5 Hg 0.49560 0.03841 0.30579 1.00000
  Hg6 Hg 0.06759 0.06759 0.83912 1.00000
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