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K2GaSnCl5

Alexandria ALEX

Alex-ID: agm005155545 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2GaSnCl5
Alex-ID
agm005155545
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
608.09
ų
晶胞参数 a
4.3298
Å
晶胞参数 b
9.2394
Å
晶胞参数 c
15.6358
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.55
°

组成

元素组成(原子分数)
组成信息
化学式
K2GaSnCl5
K
4.00 · 22.2%
Ga
2.00 · 11.1%
Sn
2.00 · 11.1%
Cl
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0886
eV/atom
形成能
-1.6693
eV/atom
校正后总能量
-61.0592
eV
原始总能量
-61.0592
eV

电子结构

间接带隙
2.4719
eV
直接带隙
2.6180
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

KGaCl3 K6SnCl8 KGaCl4 Sn

计算时间

2023-01-20 00:50:05.584638

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: agm005155545).

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 agm005155545
data_agm005155545
_cell_length_a     4.32978
_cell_length_b     9.23944
_cell_length_c     15.63575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55092
_cell_volume       608.09121
_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 0.85409 0.70817 0.76262 1.00000
  K2 K 0.06429 0.12858 0.66261 1.00000
  K3 K 0.14591 0.29183 0.26262 1.00000
  K4 K 0.93571 0.87142 0.16261 1.00000
  Ga1 Ga 0.54410 0.08819 0.94406 1.00000
  Ga2 Ga 0.45590 0.91181 0.44406 1.00000
  Sn1 Sn 0.75202 0.50404 0.52989 1.00000
  Sn2 Sn 0.24798 0.49596 0.02989 1.00000
  Cl1 Cl 0.40494 0.80987 0.01865 1.00000
  Cl2 Cl 0.73426 0.46852 0.91179 1.00000
  Cl3 Cl 0.48020 0.96040 0.77258 1.00000
  Cl4 Cl 0.24336 0.48672 0.66119 1.00000
  Cl5 Cl 0.90825 0.81650 0.56059 1.00000
  Cl6 Cl 0.59506 0.19013 0.51865 1.00000
  Cl7 Cl 0.26574 0.53148 0.41179 1.00000
  Cl8 Cl 0.51980 0.03960 0.27258 1.00000
  Cl9 Cl 0.75664 0.51328 0.16119 1.00000
  Cl10 Cl 0.09175 0.18350 0.06059 1.00000
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