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K2Dy4Ge2S11

Alexandria ALEX

Alex-ID: agm009259693 · 空间群: P4/ncc (#130)

Alexandria Database API

基础信息

化学式
K2Dy4Ge2S11
Alex-ID
agm009259693
元素数
4
位点数
76
空间群
P4/ncc (#130)
晶系
tetragonal
体积
2,058.11
ų
晶胞参数 a
8.6672
Å
晶胞参数 b
8.6672
Å
晶胞参数 c
27.3975
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2Dy4Ge2S11
K
8.00 · 10.5%
Dy
16.00 · 21.1%
Ge
8.00 · 10.5%
S
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.8482
eV/atom
校正后总能量
-441.4843
eV
原始总能量
-412.2920
eV

电子结构

间接带隙
1.4788
eV
直接带隙
1.4788
eV
费米能级态密度
-0.0006
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C4D11_7_spg130

分解产物

KDyGeS4 Dy2S3

计算时间

2025-02-28 20:50:41

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: agm009259693).

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 agm009259693
data_agm009259693
_cell_length_a     8.66721
_cell_length_b     8.66721
_cell_length_c     27.39750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2058.11291
_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 0.50000 0.63377 1.00000
  K2 K 0.00000 0.50000 0.80462 1.00000
  K3 K 0.50000 0.00000 0.69538 1.00000
  K4 K 0.00000 0.50000 0.13377 1.00000
  K5 K 0.00000 0.50000 0.30462 1.00000
  K6 K 0.50000 0.00000 0.86623 1.00000
  K7 K 0.50000 0.00000 0.19538 1.00000
  K8 K 0.50000 0.00000 0.36623 1.00000
  Dy1 Dy 0.89400 0.19774 0.44356 1.00000
  Dy2 Dy 0.60600 0.30226 0.55644 1.00000
  Dy3 Dy 0.80226 0.89400 0.55644 1.00000
  Dy4 Dy 0.69774 0.39400 0.94356 1.00000
  Dy5 Dy 0.30226 0.60600 0.94356 1.00000
  Dy6 Dy 0.60600 0.69774 0.05644 1.00000
  Dy7 Dy 0.19774 0.89400 0.05644 1.00000
  Dy8 Dy 0.69774 0.60600 0.44356 1.00000
  Dy9 Dy 0.39400 0.69774 0.55644 1.00000
  Dy10 Dy 0.89400 0.80226 0.94356 1.00000
  Dy11 Dy 0.30226 0.39400 0.44356 1.00000
  Dy12 Dy 0.80226 0.10600 0.05644 1.00000
  Dy13 Dy 0.39400 0.30226 0.05644 1.00000
  Dy14 Dy 0.10600 0.80226 0.44356 1.00000
  Dy15 Dy 0.10600 0.19774 0.94356 1.00000
  Dy16 Dy 0.19774 0.10600 0.55644 1.00000
  Ge1 Ge 0.00000 0.00000 0.69381 1.00000
  Ge2 Ge 0.50000 0.50000 0.80619 1.00000
  Ge3 Ge 0.50000 0.50000 0.19381 1.00000
  Ge4 Ge 0.00000 0.00000 0.30619 1.00000
  Ge5 Ge 0.50000 0.50000 0.69381 1.00000
  Ge6 Ge 0.00000 0.00000 0.80619 1.00000
  Ge7 Ge 0.00000 0.00000 0.19381 1.00000
  Ge8 Ge 0.50000 0.50000 0.30619 1.00000
  S1 S 0.19121 0.89420 0.95383 1.00000
  S2 S 0.30879 0.60580 0.04617 1.00000
  S3 S 0.19121 0.10580 0.45383 1.00000
  S4 S 0.16200 0.15066 0.65305 1.00000
  S5 S 0.60580 0.30879 0.45383 1.00000
  S6 S 0.10580 0.19121 0.04617 1.00000
  S7 S 0.16200 0.84934 0.15305 1.00000
  S8 S 0.80879 0.89420 0.45383 1.00000
  S9 S 0.86202 0.86202 0.25000 1.00000
  S10 S 0.80879 0.10580 0.95383 1.00000
  S11 S 0.89420 0.19121 0.54617 1.00000
  S12 S 0.39420 0.69121 0.45383 1.00000
  S13 S 0.63798 0.63798 0.75000 1.00000
  S14 S 0.86202 0.13798 0.75000 1.00000
  S15 S 0.84934 0.83800 0.84695 1.00000
  S16 S 0.65066 0.66200 0.15305 1.00000
  S17 S 0.00000 0.50000 0.93744 1.00000
  S18 S 0.39420 0.30879 0.95383 1.00000
  S19 S 0.36202 0.36202 0.75000 1.00000
  S20 S 0.15066 0.83800 0.34695 1.00000
  S21 S 0.84934 0.16200 0.34695 1.00000
  S22 S 0.34934 0.33800 0.15305 1.00000
  S23 S 0.30879 0.39420 0.54617 1.00000
  S24 S 0.00000 0.50000 0.43744 1.00000
  S25 S 0.66200 0.34934 0.84695 1.00000
  S26 S 0.83800 0.84934 0.65305 1.00000
  S27 S 0.50000 0.00000 0.56256 1.00000
  S28 S 0.66200 0.65066 0.34695 1.00000
  S29 S 0.33800 0.65066 0.84695 1.00000
  S30 S 0.34934 0.66200 0.65305 1.00000
  S31 S 0.36202 0.63798 0.25000 1.00000
  S32 S 0.60580 0.69121 0.95383 1.00000
  S33 S 0.63798 0.36202 0.25000 1.00000
  S34 S 0.89420 0.80879 0.04617 1.00000
  S35 S 0.33800 0.34934 0.34695 1.00000
  S36 S 0.50000 0.00000 0.06256 1.00000
  S37 S 0.83800 0.15066 0.15305 1.00000
  S38 S 0.69121 0.39420 0.04617 1.00000
  S39 S 0.65066 0.33800 0.65305 1.00000
  S40 S 0.10580 0.80879 0.54617 1.00000
  S41 S 0.13798 0.13798 0.25000 1.00000
  S42 S 0.15066 0.16200 0.84695 1.00000
  S43 S 0.13798 0.86202 0.75000 1.00000
  S44 S 0.69121 0.60580 0.54617 1.00000
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