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K4Sr2InSb4

Alexandria ALEX

Alex-ID: agm020076105 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K4Sr2InSb4
Alex-ID
agm020076105
元素数
4
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
866.96
ų
晶胞参数 a
11.2138
Å
晶胞参数 b
11.2138
Å
晶胞参数 c
7.9606
Å
α 角
87.56
°
β 角
87.56
°
γ 角
119.64
°

组成

元素组成（原子分数）
组成信息
化学式
K4Sr2InSb4
K
8.00 · 36.4%
Sr
4.00 · 18.2%
In
2.00 · 9.1%
Sb
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-0.5828
eV/atom
校正后总能量
-66.9162
eV
原始总能量
-66.9162
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
19.9546
总磁矩
-0.0008
μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

K9InSb4 K3InSb2 Sr11InSb9 K5Sb4

计算时间

2024-11-15 19:24:39.534957

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: agm020076105).

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 agm020076105
data_agm020076105
_cell_length_a     11.21381
_cell_length_b     11.21381
_cell_length_c     7.96061
_cell_angle_alpha  87.55647
_cell_angle_beta   87.55647
_cell_angle_gamma  119.63576
_cell_volume       866.95924
_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 0.48291 0.96293 0.38256 1.00000
  K2 K 0.96293 0.48291 0.88256 1.00000
  K3 K 0.85924 0.70919 0.13722 1.00000
  K4 K 0.26998 0.12992 0.21383 1.00000
  K5 K 0.84882 0.14878 0.17406 1.00000
  K6 K 0.12992 0.26998 0.71383 1.00000
  K7 K 0.70919 0.85924 0.63722 1.00000
  K8 K 0.14878 0.84882 0.67406 1.00000
  Sr1 Sr 0.05359 0.52455 0.38949 1.00000
  Sr2 Sr 0.48616 0.51472 0.37131 1.00000
  Sr3 Sr 0.52455 0.05359 0.88949 1.00000
  Sr4 Sr 0.51472 0.48616 0.87131 1.00000
  In1 In 0.67099 0.33717 0.50388 1.00000
  In2 In 0.33717 0.67099 0.00388 1.00000
  Sb1 Sb 0.20198 0.38841 0.13994 1.00000
  Sb2 Sb 0.61862 0.80605 0.08833 1.00000
  Sb3 Sb 0.20114 0.81288 0.11412 1.00000
  Sb4 Sb 0.80605 0.61862 0.58833 1.00000
  Sb5 Sb 0.38841 0.20198 0.63994 1.00000
  Sb6 Sb 0.81288 0.20114 0.61412 1.00000
  Sb7 Sb 0.63975 0.33266 0.13962 1.00000
  Sb8 Sb 0.33266 0.63975 0.63962 1.00000
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