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KHgH

Alexandria ALEX

Alex-ID: agm005672479 · 空间群: P2_1/c (#14)

基础信息

化学式
KHgH
Alex-ID
agm005672479
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
309.59
ų
晶胞参数 a
7.0279
Å
晶胞参数 b
6.9280
Å
晶胞参数 c
7.7725
Å
α 角
90.00
°
β 角
125.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KHgH
K
4.00 · 33.3%
Hg
4.00 · 33.3%
H
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1331
eV/atom
形成能
-0.0915
eV/atom
校正后总能量
-19.9098
eV
原始总能量
-19.9098
eV

电子结构

间接带隙
0.8971
eV
直接带隙
0.9551
eV
费米能级态密度
-0.0246
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8561_spg64

分解产物

KHg2 KH7 KH

计算时间

2023-06-17 15:25:11.770131

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: agm005672479).

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 agm005672479
data_agm005672479
_cell_length_a     7.02791
_cell_length_b     6.92798
_cell_length_c     7.77252
_cell_angle_alpha  89.99994
_cell_angle_beta   125.10816
_cell_angle_gamma  90.00008
_cell_volume       309.58796
_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 0.55992 0.39852 0.79567 1.00000
  K2 K 0.44008 0.60148 0.20433 1.00000
  K3 K 0.05992 0.10148 0.29567 1.00000
  K4 K 0.94008 0.89852 0.70433 1.00000
  Hg1 Hg 0.51459 0.88895 0.81418 1.00000
  Hg2 Hg 0.01459 0.61105 0.31418 1.00000
  Hg3 Hg 0.48541 0.11105 0.18582 1.00000
  Hg4 Hg 0.98541 0.38895 0.68582 1.00000
  H1 H 0.71064 0.33375 0.19473 1.00000
  H2 H 0.28936 0.66625 0.80527 1.00000
  H3 H 0.78936 0.83375 0.30527 1.00000
  H4 H 0.21064 0.16625 0.69473 1.00000
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