K2ZrSbO6

Alexandria ALEX

Alex-ID: agm004935720 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

K2ZrSbO6

Alex-ID

agm004935720

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

280.40

Å³

晶胞参数 a

5.8314

晶胞参数 b

5.8311

晶胞参数 c

8.2463

α 角

90.00

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

K2ZrSbO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0557

eV/atom

形成能

-2.4392

eV/atom

校正后总能量

-138.0330

原始总能量

-129.6055

电子结构

间接带隙

0.0000

直接带隙

0.0066

费米能级态密度

11.5380

总磁矩

1.5489

μB

其他信息

原型 ID

ABC2D6_260_spg225

分解产物

K3SbO4 K4Zr5O12 KO4 KSbO3

计算时间

2022-07-30 11:41:33.513317

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: agm004935720).

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 agm004935720
data_agm004935720
_cell_length_a     5.83145
_cell_length_b     5.83108
_cell_length_c     8.24630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.40389
_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 0.74982 0.25001 1.00000
  K2 K 0.00000 0.25018 0.75001 1.00000
  K3 K 0.50000 0.74982 0.74999 1.00000
  K4 K 0.00000 0.25018 0.24999 1.00000
  Zr1 Zr 0.00000 0.74993 0.50000 1.00000
  Zr2 Zr 0.50000 0.25007 0.00000 1.00000
  Sb1 Sb 0.50000 0.24983 0.50000 1.00000
  Sb2 Sb 0.00000 0.75017 0.00000 1.00000
  O1 O 0.50000 0.24986 0.25654 1.00000
  O2 O 0.50000 0.24986 0.74346 1.00000
  O3 O 0.00000 0.75014 0.24346 1.00000
  O4 O 0.00000 0.75014 0.75654 1.00000
  O5 O 0.25667 0.00641 0.50000 1.00000
  O6 O 0.74333 0.00641 0.50000 1.00000
  O7 O 0.25659 0.49321 0.50000 1.00000
  O8 O 0.74341 0.49321 0.50000 1.00000
  O9 O 0.75659 0.50679 0.00000 1.00000
  O10 O 0.24341 0.50679 0.00000 1.00000
  O11 O 0.24333 0.99359 0.00000 1.00000
  O12 O 0.75667 0.99359 0.00000 1.00000

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