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KSiH4

Alexandria ALEX

Alex-ID: agm007357733 · 空间群: P-1 (#2)

基础信息

化学式
KSiH4
Alex-ID
agm007357733
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
165.07
ų
晶胞参数 a
4.5462
Å
晶胞参数 b
6.3622
Å
晶胞参数 c
6.4950
Å
α 角
95.59
°
β 角
70.31
°
γ 角
72.98
°

组成

元素组成(原子分数)
组成信息
化学式
KSiH4
K
2.00 · 16.7%
Si
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
-0.1688
eV/atom
校正后总能量
-40.9938
eV
原始总能量
-40.9938
eV

电子结构

间接带隙
2.0752
eV
直接带隙
2.2345
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1091_spg2

分解产物

SiH4 K2SiH6 Si

计算时间

2024-03-05 12:07:52.626478

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: agm007357733).

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 agm007357733
data_agm007357733
_cell_length_a     4.54619
_cell_length_b     6.36223
_cell_length_c     6.49500
_cell_angle_alpha  95.59203
_cell_angle_beta   70.31426
_cell_angle_gamma  72.97931
_cell_volume       165.07478
_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 0.50980 0.75821 0.74145 1.00000
  K2 K 0.49020 0.24179 0.25855 1.00000
  Si1 Si 0.82181 0.66133 0.15962 1.00000
  Si2 Si 0.17819 0.33867 0.84038 1.00000
  H1 H 0.80243 0.84778 0.33970 1.00000
  H2 H 0.15336 0.51103 0.67219 1.00000
  H3 H 0.85456 0.82851 0.98518 1.00000
  H4 H 0.45992 0.69314 0.19770 1.00000
  H5 H 0.19757 0.15222 0.66030 1.00000
  H6 H 0.84664 0.48897 0.32781 1.00000
  H7 H 0.14544 0.17149 0.01482 1.00000
  H8 H 0.54008 0.30686 0.80230 1.00000
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