KAu(NO3)4

Alexandria ALEX

Alex-ID: agm003244580 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KAu(NO3)4

Alex-ID

agm003244580

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

580.03

Å³

晶胞参数 a

7.2809

晶胞参数 b

8.6871

晶胞参数 c

10.6358

α 角

59.57

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

KAu(NO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0109

eV/atom

校正后总能量

-227.7688

原始总能量

-210.9138

电子结构

间接带隙

1.9729

直接带隙

1.9794

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D12_45_spg14

分解产物

KAu(NO3)4

计算时间

2021-12-28 06:56:13.432809

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: agm003244580).

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 agm003244580
data_agm003244580
_cell_length_a     7.28092
_cell_length_b     8.68713
_cell_length_c     10.63577
_cell_angle_alpha  59.56763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.03394
_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 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  N1 N 0.23760 0.69465 0.16736 1.00000
  N2 N 0.39072 0.17468 0.65874 1.00000
  N3 N 0.89072 0.82532 0.84126 1.00000
  N4 N 0.60928 0.82532 0.34126 1.00000
  N5 N 0.26240 0.69465 0.66736 1.00000
  N6 N 0.73760 0.30535 0.33264 1.00000
  N7 N 0.76240 0.30535 0.83264 1.00000
  N8 N 0.10928 0.17468 0.15874 1.00000
  O1 O 0.98334 0.08022 0.23626 1.00000
  O2 O 0.79337 0.43536 0.21897 1.00000
  O3 O 0.29317 0.74655 0.04246 1.00000
  O4 O 0.34566 0.17124 0.53535 1.00000
  O5 O 0.29519 0.27810 0.67832 1.00000
  O6 O 0.51666 0.08022 0.73626 1.00000
  O7 O 0.70481 0.72190 0.32168 1.00000
  O8 O 0.70663 0.43536 0.71897 1.00000
  O9 O 0.15434 0.17124 0.03535 1.00000
  O10 O 0.48334 0.91978 0.26374 1.00000
  O11 O 0.84566 0.82876 0.96465 1.00000
  O12 O 0.01666 0.91978 0.76374 1.00000
  O13 O 0.59996 0.21439 0.31264 1.00000
  O14 O 0.79317 0.25345 0.45754 1.00000
  O15 O 0.09996 0.78561 0.18736 1.00000
  O16 O 0.90004 0.21439 0.81264 1.00000
  O17 O 0.29337 0.56464 0.28103 1.00000
  O18 O 0.65434 0.82876 0.46465 1.00000
  O19 O 0.20663 0.56464 0.78103 1.00000
  O20 O 0.70683 0.25345 0.95754 1.00000
  O21 O 0.79519 0.72190 0.82168 1.00000
  O22 O 0.40004 0.78561 0.68736 1.00000
  O23 O 0.20481 0.27810 0.17832 1.00000
  O24 O 0.20683 0.74655 0.54246 1.00000

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