HgNO4

Alexandria ALEX

Alex-ID: agm005274641 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

HgNO4

Alex-ID

agm005274641

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

385.95

Å³

晶胞参数 a

8.9842

晶胞参数 b

8.2755

晶胞参数 c

6.2519

α 角

56.13

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

0.3347

eV/atom

形成能

-0.4304

eV/atom

校正后总能量

-122.9138

原始总能量

-111.6771

电子结构

间接带隙

0.2544

直接带隙

0.3200

费米能级态密度

0.4403

总磁矩

8.0028

μB

其他信息

原型 ID

ABC4_3992_spg14

分解产物

Hg3(NO4)2 HgO5 NO2

计算时间

2023-05-10 03:00:40.339212

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: agm005274641).

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 agm005274641
data_agm005274641
_cell_length_a     8.98420
_cell_length_b     8.27549
_cell_length_c     6.25189
_cell_angle_alpha  56.13183
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.94972
_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 0.55888 0.02897 0.66729 1.00000
  Hg2 Hg 0.94112 0.02897 0.16729 1.00000
  Hg3 Hg 0.44112 0.97103 0.33271 1.00000
  Hg4 Hg 0.05888 0.97103 0.83271 1.00000
  N1 N 0.34229 0.54307 0.29635 1.00000
  N2 N 0.15771 0.54307 0.79635 1.00000
  N3 N 0.65771 0.45693 0.70365 1.00000
  N4 N 0.84229 0.45693 0.20365 1.00000
  O1 O 0.15164 0.92475 0.55054 1.00000
  O2 O 0.34836 0.92475 0.05054 1.00000
  O3 O 0.84836 0.07525 0.44946 1.00000
  O4 O 0.65164 0.07525 0.94946 1.00000
  O5 O 0.33306 0.36542 0.39308 1.00000
  O6 O 0.16694 0.36542 0.89308 1.00000
  O7 O 0.66694 0.63458 0.60692 1.00000
  O8 O 0.83306 0.63458 0.10692 1.00000
  O9 O 0.46449 0.63298 0.20441 1.00000
  O10 O 0.03551 0.63298 0.70441 1.00000
  O11 O 0.53551 0.36702 0.79559 1.00000
  O12 O 0.96449 0.36702 0.29559 1.00000
  O13 O 0.22824 0.63726 0.28989 1.00000
  O14 O 0.27176 0.63726 0.78989 1.00000
  O15 O 0.77176 0.36274 0.71011 1.00000
  O16 O 0.72824 0.36274 0.21011 1.00000

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