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KHg(NO4)2

Alexandria ALEX

Alex-ID: agm004875460 · 空间群: C2/m (#12)

基础信息

化学式
KHg(NO4)2
Alex-ID
agm004875460
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
158.31
ų
晶胞参数 a
5.0801
Å
晶胞参数 b
5.2984
Å
晶胞参数 c
7.2834
Å
α 角
71.14
°
β 角
69.59
°
γ 角
61.35
°

组成

元素组成(原子分数)
组成信息
化学式
KHg(NO4)2
K
1.00 · 8.3%
Hg
1.00 · 8.3%
N
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4728
eV/atom
形成能
-0.5727
eV/atom
校正后总能量
-63.9063
eV
原始总能量
-58.2880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0155
eV
费米能级态密度
8.6853
总磁矩
2.9773
μB

其他信息

原型 ID

ABC2D8_45_spg166

分解产物

HgO5 Hg3(NO4)2 KNO3 NO2

计算时间

2023-01-01 22:25:44.606697

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: agm004875460).

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 agm004875460
data_agm004875460
_cell_length_a     5.08013
_cell_length_b     5.29840
_cell_length_c     7.28336
_cell_angle_alpha  71.13513
_cell_angle_beta   69.58919
_cell_angle_gamma  61.35364
_cell_volume       158.31204
_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 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  N1 N 0.28356 0.24500 0.18787 1.00000
  N2 N 0.71644 0.75500 0.81213 1.00000
  O1 O 0.87894 0.52583 0.71629 1.00000
  O2 O 0.66849 0.65666 0.00637 1.00000
  O3 O 0.12106 0.47417 0.28371 1.00000
  O4 O 0.33151 0.34334 0.99363 1.00000
  O5 O 0.55968 0.06894 0.25349 1.00000
  O6 O 0.44032 0.93106 0.74651 1.00000
  O7 O 0.11788 0.06894 0.25349 1.00000
  O8 O 0.88212 0.93106 0.74651 1.00000
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