Hg2NO4

Alexandria ALEX

Alex-ID: agm003237751 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Hg2NO4

Alex-ID

agm003237751

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

468.54

Å³

晶胞参数 a

6.8057

晶胞参数 b

5.6612

晶胞参数 c

12.2382

α 角

83.56

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hg2NO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7753

eV/atom

校正后总能量

-135.7376

原始总能量

-124.5010

电子结构

间接带隙

1.5991

直接带隙

1.6215

费米能级态密度

-0.0001

总磁矩

0.1614

μB

其他信息

原型 ID

AB2C4_349_spg14

分解产物

Hg2NO4

计算时间

2021-12-14 16:14:39.374376

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: agm003237751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003237751
data_agm003237751
_cell_length_a     6.80568
_cell_length_b     5.66116
_cell_length_c     12.23815
_cell_angle_alpha  83.56240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.53890
_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
  Hg1 Hg 0.30539 0.99586 0.24154 1.00000
  Hg2 Hg 0.80539 0.00414 0.25846 1.00000
  Hg3 Hg 0.69461 0.00414 0.75846 1.00000
  Hg4 Hg 0.19461 0.99586 0.74154 1.00000
  Hg5 Hg 0.01064 0.67670 0.05816 1.00000
  Hg6 Hg 0.51064 0.32330 0.44184 1.00000
  Hg7 Hg 0.98936 0.32330 0.94184 1.00000
  Hg8 Hg 0.48936 0.67670 0.55816 1.00000
  N1 N 0.52306 0.53665 0.13969 1.00000
  N2 N 0.02306 0.46335 0.36031 1.00000
  N3 N 0.47694 0.46335 0.86031 1.00000
  N4 N 0.97694 0.53665 0.63969 1.00000
  O1 O 0.04461 0.98631 0.14981 1.00000
  O2 O 0.54461 0.01369 0.35019 1.00000
  O3 O 0.95539 0.01369 0.85019 1.00000
  O4 O 0.45539 0.98631 0.64981 1.00000
  O5 O 0.58868 0.34823 0.10783 1.00000
  O6 O 0.08868 0.65177 0.39217 1.00000
  O7 O 0.41132 0.65177 0.89217 1.00000
  O8 O 0.91132 0.34823 0.60783 1.00000
  O9 O 0.37020 0.52868 0.20153 1.00000
  O10 O 0.87020 0.47132 0.29847 1.00000
  O11 O 0.62980 0.47132 0.79847 1.00000
  O12 O 0.12980 0.52868 0.70153 1.00000
  O13 O 0.60442 0.73643 0.11151 1.00000
  O14 O 0.10442 0.26357 0.38849 1.00000
  O15 O 0.39558 0.26357 0.88849 1.00000
  O16 O 0.89558 0.73643 0.61151 1.00000

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