KSi2Pt3

Alexandria ALEX

Alex-ID: agm002240296 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

KSi2Pt3

Alex-ID

agm002240296

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

216.77

Å³

晶胞参数 a

6.0517

晶胞参数 b

6.9625

晶胞参数 c

6.9625

α 角

59.15

β 角

63.72

γ 角

63.72

组成

元素组成（原子分数）

组成信息

化学式

KSi2Pt3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6169

eV/atom

校正后总能量

-67.8275

原始总能量

-67.8275

电子结构

间接带隙

0.0000

直接带隙

0.0479

费米能级态密度

2.0791

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_140_spg74

分解产物

KSi2Pt3

计算时间

2018-07-23 05:43:44

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: agm002240296).

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 agm002240296
data_agm002240296
_cell_length_a     6.05174
_cell_length_b     6.96247
_cell_length_c     6.96247
_cell_angle_alpha  59.14980
_cell_angle_beta   63.71660
_cell_angle_gamma  63.71660
_cell_volume       216.76770
_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 0.01924 0.00020 0.00020 1.00000
  K2 K 0.99671 0.49984 0.49984 1.00000
  Si1 Si 0.26042 0.68354 0.68354 1.00000
  Si2 Si 0.38669 0.16083 0.16083 1.00000
  Si3 Si 0.62395 0.31702 0.31702 1.00000
  Si4 Si 0.70553 0.83911 0.83911 1.00000
  Pt1 Pt 0.00003 0.45944 0.04466 1.00000
  Pt2 Pt 0.00003 0.04466 0.45944 1.00000
  Pt3 Pt 0.50455 0.54042 0.95512 1.00000
  Pt4 Pt 0.50665 0.72170 0.27811 1.00000
  Pt5 Pt 0.50665 0.27811 0.72170 1.00000
  Pt6 Pt 0.50455 0.95512 0.54042 1.00000

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