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K5(CuI6)2

Alexandria ALEX

Alex-ID: agm005647477 · 空间群: C2/m (#12)

基础信息

化学式
K5(CuI6)2
Alex-ID
agm005647477
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
875.93
ų
晶胞参数 a
9.5782
Å
晶胞参数 b
9.9737
Å
晶胞参数 c
12.7833
Å
α 角
125.98
°
β 角
112.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K5(CuI6)2
K
5.00 · 26.3%
Cu
2.00 · 10.5%
I
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1306
eV/atom
形成能
-0.6884
eV/atom
校正后总能量
-45.5122
eV
原始总能量
-45.5122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0329
eV
费米能级态密度
12.2204
总磁矩
2.9910
μB

其他信息

原型 ID

A2B5C12_408_spg12

分解产物

KI3 Cu3I4 KI

计算时间

2023-06-26 00:29:26.382027

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: agm005647477).

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 agm005647477
data_agm005647477
_cell_length_a     9.57816
_cell_length_b     9.97366
_cell_length_c     12.78327
_cell_angle_alpha  125.97940
_cell_angle_beta   112.00186
_cell_angle_gamma  89.99999
_cell_volume       875.93193
_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 0.70579 0.55658 0.41157 1.00000
  K2 K 0.69046 0.02174 0.38093 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.30954 0.97826 0.61907 1.00000
  K5 K 0.29421 0.44342 0.58843 1.00000
  Cu1 Cu 0.35929 0.00000 1.00000 1.00000
  Cu2 Cu 0.64071 1.00000 0.00000 1.00000
  I1 I 0.14648 0.96759 0.29297 1.00000
  I2 I 0.88726 0.18590 0.25402 1.00000
  I3 I 0.36676 0.18590 0.25402 1.00000
  I4 I 0.91262 0.70848 0.29642 1.00000
  I5 I 0.38380 0.70848 0.29642 1.00000
  I6 I 0.51271 0.24500 0.02542 1.00000
  I7 I 0.48729 0.75500 0.97458 1.00000
  I8 I 0.08738 0.29152 0.70358 1.00000
  I9 I 0.61620 0.29152 0.70358 1.00000
  I10 I 0.11274 0.81410 0.74598 1.00000
  I11 I 0.63324 0.81410 0.74598 1.00000
  I12 I 0.85352 0.03241 0.70703 1.00000
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