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K6In4P

Alexandria ALEX

Alex-ID: agm005508433 · 空间群: P-6m2 (#187)

基础信息

化学式
K6In4P
Alex-ID
agm005508433
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
466.38
ų
晶胞参数 a
12.5073
Å
晶胞参数 b
12.5073
Å
晶胞参数 c
3.4432
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
K6In4P
In
4.00 · 36.4%
K
6.00 · 54.5%
P
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2984
eV/atom
形成能
0.1170
eV/atom
校正后总能量
-21.8149
eV
原始总能量
-21.8149
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7352
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_140_spg187

分解产物

K6InP3 K8In11 K

计算时间

2023-03-16 08:00:48.157772

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: agm005508433).

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 agm005508433
data_agm005508433
_cell_length_a     12.50727
_cell_length_b     12.50727
_cell_length_c     3.44316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01671
_cell_volume       466.38026
_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
  In1 In 0.33339 0.66661 0.00000 1.00000
  In2 In 0.75076 0.24924 0.50000 1.00000
  In3 In 0.75080 0.50153 0.50000 1.00000
  In4 In 0.49847 0.24920 0.50000 1.00000
  K1 K 0.11814 0.88186 0.50000 1.00000
  K2 K 0.11815 0.23640 0.50000 1.00000
  K3 K 0.76360 0.88185 0.50000 1.00000
  K4 K 0.49238 0.50762 0.00000 1.00000
  K5 K 0.49230 0.98467 0.00000 1.00000
  K6 K 0.01533 0.50770 0.00000 1.00000
  P1 P 0.99998 0.00002 0.00000 1.00000
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