K2Al2O7

Alexandria ALEX

Alex-ID: agm005245447 · 空间群: Aea2 (#41)

Alexandria Database API

基础信息

化学式

K2Al2O7

Alex-ID

agm005245447

元素数

位点数

空间群

Aea2 (#41)

晶系

orthorhombic

体积

356.28

Å³

晶胞参数 a

6.7959

晶胞参数 b

6.7959

晶胞参数 c

7.9727

α 角

90.00

β 角

90.00

γ 角

104.63

组成

元素组成（原子分数）

组成信息

化学式

K2Al2O7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.3246

eV/atom

形成能

-1.9857

eV/atom

校正后总能量

-132.4908

原始总能量

-122.6587

电子结构

间接带隙

0.4134

直接带隙

0.4636

费米能级态密度

-0.2343

总磁矩

4.0812

μB

其他信息

原型 ID

A2B2C7_157_spg41

分解产物

KAl11O17 KAlO2 KO4

计算时间

2023-05-09 04:44:39.356799

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: agm005245447).

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 agm005245447
data_agm005245447
_cell_length_a     6.79588
_cell_length_b     6.79588
_cell_length_c     7.97273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.62673
_cell_volume       356.27980
_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 0.51663 0.49731 0.27287 1.00000
  K2 K 0.50269 0.48337 0.72713 1.00000
  K3 K 0.01663 0.99731 0.22713 1.00000
  K4 K 0.00269 0.98337 0.77287 1.00000
  Al1 Al 0.54775 0.06971 0.98799 1.00000
  Al2 Al 0.93029 0.45225 0.01201 1.00000
  Al3 Al 0.04775 0.56971 0.51201 1.00000
  Al4 Al 0.43029 0.95225 0.48799 1.00000
  O1 O 0.32301 0.15642 0.48760 1.00000
  O2 O 0.84358 0.67699 0.51240 1.00000
  O3 O 0.82301 0.65642 0.01240 1.00000
  O4 O 0.34358 0.17699 0.98760 1.00000
  O5 O 0.47026 0.90709 0.17577 1.00000
  O6 O 0.09291 0.52974 0.82423 1.00000
  O7 O 0.97026 0.40709 0.32423 1.00000
  O8 O 0.59291 0.02974 0.67577 1.00000
  O9 O 0.60854 0.97529 0.30912 1.00000
  O10 O 0.02471 0.39146 0.69088 1.00000
  O11 O 0.10854 0.47529 0.19088 1.00000
  O12 O 0.52471 0.89146 0.80912 1.00000
  O13 O 0.29851 0.70149 0.50000 1.00000
  O14 O 0.79851 0.20149 0.00000 1.00000

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