KAg2(BiO3)2

Alexandria ALEX

Alex-ID: agm004575005 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KAg2(BiO3)2

Alex-ID

agm004575005

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

206.02

Å³

晶胞参数 a

6.1381

晶胞参数 b

7.0917

晶胞参数 c

7.3865

α 角

129.15

β 角

87.98

γ 角

65.56

组成

元素组成（原子分数）

组成信息

化学式

KAg2(BiO3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0734

eV/atom

形成能

-1.1568

eV/atom

校正后总能量

-57.0408

原始总能量

-52.8271

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.7139

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_475_spg2

分解产物

Ag2BiO3 KBiO3

计算时间

2022-06-24 16:25:53.597582

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: agm004575005).

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 agm004575005
data_agm004575005
_cell_length_a     6.13814
_cell_length_b     7.09175
_cell_length_c     7.38650
_cell_angle_alpha  129.15336
_cell_angle_beta   87.97935
_cell_angle_gamma  65.56348
_cell_volume       206.01826
_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 0.00000 0.50000 1.00000
  Ag1 Ag 0.05886 0.72463 0.71736 1.00000
  Ag2 Ag 0.94114 0.27537 0.28264 1.00000
  Bi1 Bi 0.81844 0.35068 0.83380 1.00000
  Bi2 Bi 0.18156 0.64932 0.16620 1.00000
  O1 O 0.42034 0.75365 0.06204 1.00000
  O2 O 0.95640 0.45926 0.14753 1.00000
  O3 O 0.15204 0.86628 0.56246 1.00000
  O4 O 0.04360 0.54074 0.85247 1.00000
  O5 O 0.84796 0.13372 0.43754 1.00000
  O6 O 0.57966 0.24635 0.93796 1.00000

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