AsH6NO4

Alexandria ALEX

Alex-ID: agm005228890 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

AsH6NO4

Alex-ID

agm005228890

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

237.59

Å³

晶胞参数 a

6.7915

晶胞参数 b

6.7915

晶胞参数 c

6.7915

α 角

105.64

β 角

105.64

γ 角

117.45

组成

元素组成（原子分数）

组成信息

化学式

AsH6NO4

2.00 · 8.3%

12.00 · 50.0%

2.00 · 8.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0580

eV/atom

形成能

-1.2154

eV/atom

校正后总能量

-132.9162

原始总能量

-127.2979

电子结构

间接带隙

4.0298

直接带隙

4.0461

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D6_65_spg122

分解产物

AsN As2O3 H2O N2

计算时间

2023-05-09 13:42:16.241802

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: agm005228890).

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 agm005228890
data_agm005228890
_cell_length_a     6.79146
_cell_length_b     6.79146
_cell_length_c     6.79146
_cell_angle_alpha  105.63748
_cell_angle_beta   105.63748
_cell_angle_gamma  117.44523
_cell_volume       237.59072
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  H1 H 0.49054 0.35005 0.01854 1.00000
  H2 H 0.75946 0.27799 0.35951 1.00000
  H3 H 0.33152 0.47201 0.98146 1.00000
  H4 H 0.91848 0.39995 0.64049 1.00000
  H5 H 0.52799 0.50946 0.85951 1.00000
  H6 H 0.72201 0.08152 0.48146 1.00000
  H7 H 0.64995 0.66848 0.14049 1.00000
  H8 H 0.60005 0.24054 0.51854 1.00000
  H9 H 0.25683 0.87500 0.88183 1.00000
  H10 H 0.99317 0.37500 0.11817 1.00000
  H11 H 0.62500 0.74317 0.61817 1.00000
  H12 H 0.12500 0.00683 0.38183 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
  O1 O 0.27955 0.03950 0.03415 1.00000
  O2 O 0.97045 0.50460 0.25995 1.00000
  O3 O 0.00535 0.24540 0.96585 1.00000
  O4 O 0.24465 0.71050 0.74005 1.00000
  O5 O 0.75460 0.72045 0.75995 1.00000
  O6 O 0.49540 0.75535 0.46585 1.00000
  O7 O 0.96050 0.99465 0.24005 1.00000
  O8 O 0.28950 0.02955 0.53415 1.00000

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