K5Zr2O6

Alexandria ALEX

Alex-ID: agm005672972 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5Zr2O6

Alex-ID

agm005672972

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

640.04

Å³

晶胞参数 a

7.1447

晶胞参数 b

7.1447

晶胞参数 c

13.3563

α 角

84.75

β 角

84.75

γ 角

70.86

组成

元素组成（原子分数）

组成信息

化学式

K5Zr2O6

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1425

eV/atom

形成能

-2.4330

eV/atom

校正后总能量

-167.9697

原始总能量

-159.5422

电子结构

间接带隙

0.0000

直接带隙

0.0560

费米能级态密度

4.3506

总磁矩

0.8838

μB

其他信息

原型 ID

A2B5C6_131_spg15

分解产物

K2ZrO3 K

计算时间

2023-06-20 15:59:45.902670

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: agm005672972).

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 agm005672972
data_agm005672972
_cell_length_a     7.14472
_cell_length_b     7.14472
_cell_length_c     13.35629
_cell_angle_alpha  84.74548
_cell_angle_beta   84.74548
_cell_angle_gamma  70.86221
_cell_volume       640.03668
_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 0.57430 0.20542 0.87219 1.00000
  K2 K 0.79458 0.42570 0.62781 1.00000
  K3 K 0.42570 0.79458 0.12781 1.00000
  K4 K 0.20542 0.57430 0.37219 1.00000
  K5 K 0.87151 0.91414 0.65615 1.00000
  K6 K 0.08586 0.12849 0.84385 1.00000
  K7 K 0.12849 0.08586 0.34385 1.00000
  K8 K 0.91414 0.87151 0.15615 1.00000
  K9 K 0.36512 0.63488 0.75000 1.00000
  K10 K 0.63488 0.36512 0.25000 1.00000
  Zr1 Zr 0.38084 0.12723 0.58864 1.00000
  Zr2 Zr 0.87277 0.61916 0.91136 1.00000
  Zr3 Zr 0.61916 0.87277 0.41136 1.00000
  Zr4 Zr 0.12723 0.38084 0.08864 1.00000
  O1 O 0.12914 0.10433 0.64755 1.00000
  O2 O 0.89567 0.87086 0.85245 1.00000
  O3 O 0.87086 0.89567 0.35245 1.00000
  O4 O 0.10433 0.12914 0.14755 1.00000
  O5 O 0.50533 0.25728 0.67289 1.00000
  O6 O 0.74272 0.49467 0.82711 1.00000
  O7 O 0.49467 0.74272 0.32711 1.00000
  O8 O 0.25728 0.50533 0.17289 1.00000
  O9 O 0.57625 0.84128 0.56982 1.00000
  O10 O 0.15872 0.42375 0.93018 1.00000
  O11 O 0.42375 0.15872 0.43018 1.00000
  O12 O 0.84128 0.57625 0.06982 1.00000

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