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KGaSnF6

Alexandria ALEX

Alex-ID: agm066831719 · 空间群: P3 (#143)

基础信息

化学式
KGaSnF6
Alex-ID
agm066831719
元素数
4
位点数
9
空间群
P3 (#143)
晶系
trigonal
体积
151.40
ų
晶胞参数 a
5.7693
Å
晶胞参数 b
5.7693
Å
晶胞参数 c
5.2521
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
KGaSnF6
K
1.00 · 11.1%
Ga
1.00 · 11.1%
Sn
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0187
eV/atom
形成能
-2.8924
eV/atom
校正后总能量
-42.6896
eV
原始总能量
-42.6896
eV

电子结构

间接带隙
4.2884
eV
直接带隙
4.6253
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_166_spg1

分解产物

KGaF4 SnF2

计算时间

2025-02-07 02:13:08

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: agm066831719).

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 agm066831719
data_agm066831719
_cell_length_a     5.76932
_cell_length_b     5.76932
_cell_length_c     5.25209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.39537
_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 0.00000 0.05850 1.00000
  Ga1 Ga 0.66667 0.33333 0.48544 1.00000
  Sn1 Sn 0.33333 0.66667 0.57021 1.00000
  F1 F 0.74713 0.64286 0.68129 1.00000
  F2 F 0.98856 0.55307 0.28053 1.00000
  F3 F 0.56451 0.01144 0.28053 1.00000
  F4 F 0.44693 0.43549 0.28053 1.00000
  F5 F 0.35714 0.10427 0.68129 1.00000
  F6 F 0.89573 0.25287 0.68129 1.00000
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