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K4SrLi2

Alexandria ALEX

Alex-ID: agm096597002 · 空间群: Pmm2 (#25)

基础信息

化学式
K4SrLi2
Alex-ID
agm096597002
元素数
3
位点数
7
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
390.41
ų
晶胞参数 a
6.1290
Å
晶胞参数 b
6.3525
Å
晶胞参数 c
10.0274
Å
α 角
90.19
°
β 角
90.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4SrLi2
K
4.00 · 57.1%
Sr
1.00 · 14.3%
Li
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1689
eV/atom
形成能
0.1689
eV/atom
校正后总能量
-8.7439
eV
原始总能量
-8.7439
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
5.7606
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_344_spg2

分解产物

K Sr Li

计算时间

2025-04-10 21:13:37

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: agm096597002).

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 agm096597002
data_agm096597002
_cell_length_a     6.12901
_cell_length_b     6.35252
_cell_length_c     10.02740
_cell_angle_alpha  90.18985
_cell_angle_beta   90.09812
_cell_angle_gamma  90.00399
_cell_volume       390.41080
_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 0.49909 0.14075 0.15167 1.00000
  K2 K 0.00195 0.64418 0.70485 1.00000
  K3 K 0.99980 0.14270 0.42777 1.00000
  K4 K 0.50090 0.14652 0.72645 1.00000
  Sr1 Sr 0.99856 0.64122 0.13943 1.00000
  Li1 Li 0.99993 0.14125 0.94410 1.00000
  Li2 Li 0.49977 0.64337 0.40573 1.00000
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