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K2NaInF6

Alexandria ALEX

Alex-ID: agm063576891 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K2NaInF6
Alex-ID
agm063576891
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
164.13
ų
晶胞参数 a
6.1320
Å
晶胞参数 b
6.1320
Å
晶胞参数 c
6.1896
Å
α 角
59.86
°
β 角
59.86
°
γ 角
59.92
°

组成

元素组成（原子分数）
组成信息
化学式
K2NaInF6
K
2.00 · 20.0%
Na
1.00 · 10.0%
In
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-3.0226
eV/atom
校正后总能量
-45.0428
eV
原始总能量
-45.0428
eV

电子结构

间接带隙
5.3034
eV
直接带隙
5.3171
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D6_228_spg146

分解产物

K2NaInF6

计算时间

2024-09-26 04:31:48.033080

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: agm063576891).

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 agm063576891
data_agm063576891
_cell_length_a     6.13201
_cell_length_b     6.13201
_cell_length_c     6.18961
_cell_angle_alpha  59.86392
_cell_angle_beta   59.86392
_cell_angle_gamma  59.91796
_cell_volume       164.13011
_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 0.75051 0.75051 0.74119 1.00000
  K2 K 0.24949 0.24949 0.25881 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  F1 F 0.26266 0.26266 0.81222 1.00000
  F2 F 0.78164 0.29944 0.69627 1.00000
  F3 F 0.70056 0.21836 0.30373 1.00000
  F4 F 0.29944 0.78164 0.69627 1.00000
  F5 F 0.21836 0.70056 0.30373 1.00000
  F6 F 0.73734 0.73734 0.18778 1.00000
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