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K2InPd3O8

Alexandria ALEX

Alex-ID: agm040335089 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
K2InPd3O8
Alex-ID
agm040335089
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
227.62
ų
晶胞参数 a
7.4315
Å
晶胞参数 b
7.4315
Å
晶胞参数 c
7.4315
Å
α 角
50.85
°
β 角
50.85
°
γ 角
50.85
°

组成

元素组成（原子分数）
组成信息
化学式
K2InPd3O8
K
2.00 · 14.3%
In
1.00 · 7.1%
Pd
3.00 · 21.4%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-1.2918
eV/atom
校正后总能量
-78.3040
eV
原始总能量
-72.6856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1069
eV
费米能级态密度
4.4981
总磁矩
1.0580
μB

其他信息

原型 ID

AB2C3D8_190_spg160

分解产物

K3Pd3O8 K2In2PdO6 KPd2O3 K(PdO2)4

计算时间

2025-01-19 01:22:57

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: agm040335089).

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 agm040335089
data_agm040335089
_cell_length_a     7.43146
_cell_length_b     7.43146
_cell_length_c     7.43146
_cell_angle_alpha  50.85425
_cell_angle_beta   50.85425
_cell_angle_gamma  50.85425
_cell_volume       227.61658
_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 0.85645 0.85645 0.85645 1.00000
  K2 K 0.51272 0.51272 0.51272 1.00000
  In1 In 0.02194 0.02194 0.02194 1.00000
  Pd1 Pd 0.50833 0.50833 0.01257 1.00000
  Pd2 Pd 0.01257 0.50833 0.50833 1.00000
  Pd3 Pd 0.50833 0.01257 0.50833 1.00000
  O1 O 0.72693 0.72693 0.72693 1.00000
  O2 O 0.28959 0.28959 0.28959 1.00000
  O3 O 0.78548 0.30328 0.78548 1.00000
  O4 O 0.30328 0.78548 0.78548 1.00000
  O5 O 0.78548 0.78548 0.30328 1.00000
  O6 O 0.24563 0.24563 0.70514 1.00000
  O7 O 0.70514 0.24563 0.24563 1.00000
  O8 O 0.24563 0.70514 0.24563 1.00000
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