KAu(SO4)2

Alexandria ALEX

Alex-ID: agm077721029 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KAu(SO4)2

Alex-ID

agm077721029

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

439.11

Å³

晶胞参数 a

9.5560

晶胞参数 b

4.8523

晶胞参数 c

11.4800

α 角

90.00

β 角

124.42

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KAu(SO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7974

eV/atom

校正后总能量

-147.7370

原始总能量

-133.8465

电子结构

间接带隙

1.7301

直接带隙

1.7894

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_2297_spg14

分解产物

KAu(SO4)2

计算时间

2025-01-10 00:45:56

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: agm077721029).

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 agm077721029
data_agm077721029
_cell_length_a     9.55599
_cell_length_b     4.85230
_cell_length_c     11.48002
_cell_angle_alpha  90.00000
_cell_angle_beta   124.42025
_cell_angle_gamma  90.00000
_cell_volume       439.11082
_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 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  S1 S 0.76349 0.00813 0.32155 1.00000
  S2 S 0.23651 0.99187 0.67845 1.00000
  S3 S 0.76349 0.49187 0.82155 1.00000
  S4 S 0.23651 0.50813 0.17845 1.00000
  O1 O 0.07306 0.67204 0.13327 1.00000
  O2 O 0.92694 0.32796 0.86673 1.00000
  O3 O 0.81689 0.79528 0.82325 1.00000
  O4 O 0.18311 0.20472 0.17675 1.00000
  O5 O 0.18311 0.29528 0.67675 1.00000
  O6 O 0.81689 0.70472 0.32325 1.00000
  O7 O 0.92694 0.17204 0.36673 1.00000
  O8 O 0.07306 0.82796 0.63327 1.00000
  O9 O 0.63362 0.05514 0.17296 1.00000
  O10 O 0.36638 0.94486 0.82704 1.00000
  O11 O 0.63362 0.44486 0.67296 1.00000
  O12 O 0.36638 0.55514 0.32704 1.00000
  O13 O 0.28273 0.55695 0.08007 1.00000
  O14 O 0.71727 0.44305 0.91993 1.00000
  O15 O 0.28273 0.94305 0.58007 1.00000
  O16 O 0.71727 0.05695 0.41993 1.00000

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