KSi2Pd3

Alexandria ALEX

Alex-ID: agm020033907 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

KSi2Pd3

Alex-ID

agm020033907

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

234.04

Å³

晶胞参数 a

6.8538

晶胞参数 b

6.8538

晶胞参数 c

5.4644

α 角

90.00

β 角

90.00

γ 角

114.25

组成

元素组成（原子分数）

组成信息

化学式

KSi2Pd3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0391

eV/atom

形成能

-0.5163

eV/atom

校正后总能量

-61.2493

原始总能量

-61.2493

电子结构

间接带隙

0.0000

直接带隙

0.0228

费米能级态密度

5.4911

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1706_spg63

分解产物

KSi2Pd3

计算时间

2025-04-15 09:33:20

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: agm020033907).

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 agm020033907
data_agm020033907
_cell_length_a     6.85378
_cell_length_b     6.85378
_cell_length_c     5.46440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.24653
_cell_volume       234.04357
_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 0.62876 0.62876 0.75000 1.00000
  K2 K 0.37124 0.37124 0.25000 1.00000
  Si1 Si 0.17519 0.82481 0.50000 1.00000
  Si2 Si 0.17519 0.82481 0.00000 1.00000
  Si3 Si 0.82481 0.17519 0.00000 1.00000
  Si4 Si 0.82481 0.17519 0.50000 1.00000
  Pd1 Pd 0.50699 0.96610 0.25000 1.00000
  Pd2 Pd 0.96610 0.50699 0.25000 1.00000
  Pd3 Pd 0.49301 0.03390 0.75000 1.00000
  Pd4 Pd 0.93681 0.93681 0.25000 1.00000
  Pd5 Pd 0.06319 0.06319 0.75000 1.00000
  Pd6 Pd 0.03390 0.49301 0.75000 1.00000

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