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K(SiPt2)6

Alexandria ALEX

Alex-ID: agm006126355 · 空间群: R-3m (#166)

基础信息

化学式
K(SiPt2)6
Alex-ID
agm006126355
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
315.87
ų
晶胞参数 a
7.1780
Å
晶胞参数 b
7.1780
Å
晶胞参数 c
7.1780
Å
α 角
106.02
°
β 角
106.02
°
γ 角
106.02
°

组成

元素组成(原子分数)
组成信息
化学式
K(SiPt2)6
K
1.00 · 5.3%
Si
6.00 · 31.6%
Pt
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1174
eV/atom
形成能
-0.5486
eV/atom
校正后总能量
-117.1201
eV
原始总能量
-117.1201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.7654
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_10_spg166

分解产物

SiPt2 K

计算时间

2023-08-26 15:08:56.438840

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: agm006126355).

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 agm006126355
data_agm006126355
_cell_length_a     7.17799
_cell_length_b     7.17805
_cell_length_c     7.17804
_cell_angle_alpha  106.02132
_cell_angle_beta   106.02126
_cell_angle_gamma  106.02128
_cell_volume       315.86985
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.68681 0.25312 0.25312 1.00000
  Si2 Si 0.25312 0.25312 0.68681 1.00000
  Si3 Si 0.25312 0.68681 0.25312 1.00000
  Si4 Si 0.74688 0.74688 0.31319 1.00000
  Si5 Si 0.31319 0.74688 0.74688 1.00000
  Si6 Si 0.74688 0.31319 0.74688 1.00000
  Pt1 Pt 0.87399 0.12601 0.50000 1.00000
  Pt2 Pt 0.82486 0.56901 0.56901 1.00000
  Pt3 Pt 0.56901 0.56901 0.82486 1.00000
  Pt4 Pt 0.43099 0.17514 0.43099 1.00000
  Pt5 Pt 0.43099 0.43099 0.17514 1.00000
  Pt6 Pt 0.17514 0.43099 0.43099 1.00000
  Pt7 Pt 0.12601 0.50000 0.87399 1.00000
  Pt8 Pt 0.50000 0.87399 0.12601 1.00000
  Pt9 Pt 0.12601 0.87399 0.50000 1.00000
  Pt10 Pt 0.87399 0.50000 0.12601 1.00000
  Pt11 Pt 0.50000 0.12601 0.87399 1.00000
  Pt12 Pt 0.56901 0.82486 0.56901 1.00000
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