HgNO4

Alexandria ALEX

Alex-ID: agm005259928 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

HgNO4

Alex-ID

agm005259928

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

392.61

Å³

晶胞参数 a

9.2233

晶胞参数 b

5.0089

晶胞参数 c

8.5411

α 角

84.26

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

HgNO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0603

eV/atom

形成能

-0.7048

eV/atom

校正后总能量

-129.5001

原始总能量

-118.2635

电子结构

间接带隙

1.2576

直接带隙

1.3298

费米能级态密度

-0.0080

总磁矩

-0.0868

μB

其他信息

原型 ID

ABC4_3991_spg14

分解产物

Hg3(NO4)2 HgO5 NO2

计算时间

2023-05-10 02:56:35.842155

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: agm005259928).

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 agm005259928
data_agm005259928
_cell_length_a     9.22332
_cell_length_b     5.00895
_cell_length_c     8.54109
_cell_angle_alpha  84.25525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.60900
_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 0.37424 0.22398 0.69045 1.00000
  Hg2 Hg 0.12576 0.22398 0.19045 1.00000
  Hg3 Hg 0.62576 0.77602 0.30955 1.00000
  Hg4 Hg 0.87424 0.77602 0.80955 1.00000
  N1 N 0.34800 0.82396 0.96152 1.00000
  N2 N 0.15200 0.82396 0.46152 1.00000
  N3 N 0.65200 0.17604 0.03848 1.00000
  N4 N 0.84800 0.17604 0.53848 1.00000
  O1 O 0.54834 0.60998 0.51951 1.00000
  O2 O 0.95166 0.60998 0.01951 1.00000
  O3 O 0.45166 0.39002 0.48049 1.00000
  O4 O 0.04834 0.39002 0.98049 1.00000
  O5 O 0.41856 0.70480 0.86695 1.00000
  O6 O 0.08144 0.70480 0.36695 1.00000
  O7 O 0.58144 0.29520 0.13305 1.00000
  O8 O 0.91856 0.29520 0.63305 1.00000
  O9 O 0.31943 0.74123 0.09951 1.00000
  O10 O 0.18057 0.74123 0.59951 1.00000
  O11 O 0.68057 0.25877 0.90049 1.00000
  O12 O 0.81943 0.25877 0.40049 1.00000
  O13 O 0.29645 0.07283 0.91417 1.00000
  O14 O 0.20355 0.07283 0.41417 1.00000
  O15 O 0.70355 0.92717 0.08583 1.00000
  O16 O 0.79645 0.92717 0.58583 1.00000

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