K(InPd)3

Alexandria ALEX

Alex-ID: agm005403402 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式

K(InPd)3

Alex-ID

agm005403402

元素数

位点数

空间群

Pm-3n (#223)

晶系

cubic

体积

413.78

Å³

晶胞参数 a

7.4517

晶胞参数 b

7.4517

晶胞参数 c

7.4517

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

K(InPd)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.2877

eV/atom

形成能

-0.1327

eV/atom

校正后总能量

-51.8370

原始总能量

-51.8370

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4642

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

InPd K

计算时间

2022-10-04 14:03:14

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: agm005403402).

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

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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 agm005403402
data_agm005403402
_cell_length_a     7.45175
_cell_length_b     7.45175
_cell_length_c     7.45175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.78497
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.25000 1.00000
  Pd3 Pd 0.50000 0.75000 0.00000 1.00000
  Pd4 Pd 0.75000 0.00000 0.50000 1.00000
  Pd5 Pd 0.00000 0.50000 0.75000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
  In1 In 0.00000 0.25000 0.50000 1.00000
  In2 In 0.00000 0.75000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.75000 1.00000
  In4 In 0.75000 0.50000 0.00000 1.00000
  In5 In 0.50000 0.00000 0.25000 1.00000
  In6 In 0.25000 0.50000 0.00000 1.00000

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