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KHg4H

Alexandria ALEX

Alex-ID: agm005776771 · 空间群: C2/c (#15)

基础信息

化学式
KHg4H
Alex-ID
agm005776771
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
324.06
ų
晶胞参数 a
11.7884
Å
晶胞参数 b
9.2826
Å
晶胞参数 c
6.4916
Å
α 角
135.64
°
β 角
121.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KHg4H
K
2.00 · 16.7%
Hg
8.00 · 66.7%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-0.0117
eV/atom
校正后总能量
-11.7117
eV
原始总能量
-11.7117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2428
eV
费米能级态密度
0.6620
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2457_spg15

分解产物

K2Hg7 HgH4 Hg

计算时间

2023-07-10 03:25:48.224155

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: agm005776771).

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 agm005776771
data_agm005776771
_cell_length_a     11.78836
_cell_length_b     9.28255
_cell_length_c     6.49162
_cell_angle_alpha  135.64034
_cell_angle_beta   121.99197
_cell_angle_gamma  90.00194
_cell_volume       324.05702
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.90053 0.90666 0.01762 1.00000
  Hg2 Hg 0.40052 0.11095 0.01761 1.00000
  Hg3 Hg 0.15298 0.47654 0.11013 1.00000
  Hg4 Hg 0.65299 0.63359 0.11013 1.00000
  Hg5 Hg 0.84702 0.52346 0.88987 1.00000
  Hg6 Hg 0.34701 0.36641 0.88987 1.00000
  Hg7 Hg 0.09947 0.09334 0.98238 1.00000
  Hg8 Hg 0.59948 0.88905 0.98239 1.00000
  H1 H 0.74999 0.02920 0.99999 1.00000
  H2 H 0.25001 0.97080 0.00001 1.00000
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