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KInO2

Alexandria ALEX

Alex-ID: agm003124017 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
KInO2
Alex-ID
agm003124017
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
159.43
ų
晶胞参数 a
9.5980
Å
晶胞参数 b
9.5980
Å
晶胞参数 c
4.3228
Å
α 角
90.00
°
β 角
90.00
°
γ 角
156.40
°

组成

元素组成（原子分数）
组成信息
化学式
KInO2
K
2.00 · 25.0%
O
4.00 · 50.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2971
eV/atom
形成能
-1.6205
eV/atom
校正后总能量
-40.5404
eV
原始总能量
-37.7313
eV

电子结构

间接带隙
1.1483
eV
直接带隙
1.1635
eV
费米能级态密度
0.0000
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2_183_spg63

分解产物

KInO2

计算时间

2015-10-19 22:43:21

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: agm003124017).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003124017
data_agm003124017
_cell_length_a     9.59802
_cell_length_b     9.59802
_cell_length_c     4.32284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.39951
_cell_volume       159.43359
_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 0.31271 0.68729 0.25000 1.00000
  K2 K 0.68729 0.31271 0.75000 1.00000
  O1 O 0.17132 0.82868 0.25000 1.00000
  O2 O 0.82868 0.17132 0.75000 1.00000
  O3 O 0.95441 0.04559 0.25000 1.00000
  O4 O 0.04559 0.95441 0.75000 1.00000
  In1 In 0.06606 0.93394 0.25000 1.00000
  In2 In 0.93394 0.06606 0.75000 1.00000
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