K2BeSiS4

Alexandria ALEX

Alex-ID: agm040651905 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

K2BeSiS4

Alex-ID

agm040651905

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

404.99

Å³

晶胞参数 a

13.1056

晶胞参数 b

11.6550

晶胞参数 c

7.1179

α 角

84.90

β 角

62.35

γ 角

32.75

组成

元素组成（原子分数）

组成信息

化学式

K2BeSiS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4461

eV/atom

校正后总能量

-78.8640

原始总能量

-73.5564

电子结构

间接带隙

3.4006

直接带隙

3.5377

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

K2BeSiS4

计算时间

2024-09-25 16:44:16.085890

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: agm040651905).

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 agm040651905
data_agm040651905
_cell_length_a     13.10563
_cell_length_b     11.65498
_cell_length_c     7.11789
_cell_angle_alpha  84.90128
_cell_angle_beta   62.34914
_cell_angle_gamma  32.74957
_cell_volume       404.98610
_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 0.32079 0.32079 0.67921 1.00000
  K2 K 0.67921 0.67921 0.32079 1.00000
  K3 K 0.92921 0.92921 0.57079 1.00000
  K4 K 0.57079 0.57079 0.92921 1.00000
  Be1 Be 0.25000 0.25000 0.25000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.75000 0.75000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  S1 S 0.88779 0.21507 0.28999 1.00000
  S2 S 0.60716 0.28999 0.21507 1.00000
  S3 S 0.28999 0.60716 0.88779 1.00000
  S4 S 0.21507 0.88779 0.60716 1.00000
  S5 S 0.36221 0.03493 0.96001 1.00000
  S6 S 0.64284 0.96001 0.03493 1.00000
  S7 S 0.96001 0.64284 0.36221 1.00000
  S8 S 0.03493 0.36221 0.64284 1.00000

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