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K8In4P

Alexandria ALEX

Alex-ID: agm097908082 · 空间群: Cm (#8)

基础信息

化学式
K8In4P
Alex-ID
agm097908082
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
541.39
ų
晶胞参数 a
4.0376
Å
晶胞参数 b
12.8820
Å
晶胞参数 c
12.8920
Å
α 角
126.14
°
β 角
88.99
°
γ 角
91.08
°

组成

元素组成(原子分数)
组成信息
化学式
K8In4P
K
8.00 · 61.5%
In
4.00 · 30.8%
P
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-0.0177
eV/atom
校正后总能量
-25.5367
eV
原始总能量
-25.5367
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
11.7105
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1504_spg8

分解产物

K6InP3 K8In11 K

计算时间

2025-06-18 05:07:11

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: agm097908082).

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 agm097908082
data_agm097908082
_cell_length_a     4.03765
_cell_length_b     12.88204
_cell_length_c     12.89198
_cell_angle_alpha  126.14302
_cell_angle_beta   88.98903
_cell_angle_gamma  91.08163
_cell_volume       541.38848
_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 0.60536 0.81586 0.18353 1.00000
  K2 K 0.64447 0.32798 0.17899 1.00000
  K3 K 0.59171 0.34924 0.65018 1.00000
  K4 K 0.64382 0.82041 0.67327 1.00000
  K5 K 0.11633 0.12747 0.28900 1.00000
  K6 K 0.25705 0.66408 0.33780 1.00000
  K7 K 0.11448 0.71039 0.87250 1.00000
  K8 K 0.56101 0.18087 0.81856 1.00000
  In1 In 0.12253 0.03834 0.96209 1.00000
  In2 In 0.05803 0.49290 0.99205 1.00000
  In3 In 0.11668 0.49938 0.50025 1.00000
  In4 In 0.05289 0.00845 0.50697 1.00000
  P1 P 0.61566 0.96462 0.03479 1.00000
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