KSbO3

Alexandria ALEX

Alex-ID: agm005508056 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

KSbO3

Alex-ID

agm005508056

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

158.13

Å³

晶胞参数 a

4.0306

晶胞参数 b

5.6864

晶胞参数 c

7.4634

α 角

81.24

β 角

90.02

γ 角

69.54

组成

元素组成（原子分数）

组成信息

化学式

KSbO3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1220

eV/atom

形成能

-1.9348

eV/atom

校正后总能量

-59.5461

原始总能量

-55.3323

电子结构

间接带隙

1.6598

直接带隙

1.8210

费米能级态密度

0.0000

总磁矩

0.0738

μB

其他信息

原型 ID

ABC3_6662_spg12

分解产物

KSbO3

计算时间

2023-03-20 13:13:44.076648

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: agm005508056).

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 agm005508056
data_agm005508056
_cell_length_a     4.03064
_cell_length_b     5.68639
_cell_length_c     7.46342
_cell_angle_alpha  81.23725
_cell_angle_beta   90.01520
_cell_angle_gamma  69.53567
_cell_volume       158.12888
_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 0.87550 0.74262 0.09652 1.00000
  K2 K 0.12450 0.25738 0.90348 1.00000
  Sb1 Sb 0.62802 0.24583 0.41490 1.00000
  Sb2 Sb 0.37198 0.75417 0.58510 1.00000
  O1 O 0.35361 0.78577 0.83360 1.00000
  O2 O 0.82142 0.85517 0.53776 1.00000
  O3 O 0.42927 0.63498 0.34332 1.00000
  O4 O 0.64639 0.21423 0.16640 1.00000
  O5 O 0.17858 0.14483 0.46224 1.00000
  O6 O 0.57073 0.36502 0.65668 1.00000

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